Standard Compound Records

Database Entry: cq_01074

2D-Structure

3D-Structure

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Basic Information

Name:Cadaverine;1,5-Pentanediamine;1,5-Diaminopentane;Pentamethylenediamine
Synonyms:Cadaverine;1,5-Pentanediamine;1,5-Diaminopentane;Pentamethylenediamine;1,5-Pentamethylenediamine;4-04-00-01310 (Beilstein Handbook Reference);462-94-2;AI3-26937;Animal coniine;BRN 1697256;CADAVERINE;Cadaverin;EINECS 207-329-0;pentane-1,5-diamine;1,5-Diaminopentane dihydrochloride;CADAVERINFREEBASE;Cadaverine dihydrochloride;Pentamethylenediamine dihydrochloride;BioDex 1-
Molecular Weight:102.17806
Formula:C5H14N2
CAS:462-94-2
Isomeric SMILES:C(CCN)CCN
Canonical SMILES:C(CCN)CCN
InChI:InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
Experimental Water Solubility:
Predicted Water Solubility:1000 mg/mL at 25 oC [MEYLAN,WM et al. (1996)]; 83.8 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.26 [Predicted by ALOGPS]; -0.3 [Predicted by PubChem via XLOGP]; -0.15 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C01672
PubChem SID:153253
PubChem CID:273
ChemIDplus:000462942
CHEBI:18127
HMDB:|HMDB02322|
PDB Component ID:|N2P|
MetaCyc ID:|CADAVERINE|
UM-BBD ID:
BMRB ID:|cadaverine|

NMR related

MMCD Experimental_NMR: expnmr_00030 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C221819,20,13,141123.825.961N_A24.2
2C219721,17,9,102232.433.987N_A33.8
3C220721,18,11,123232.434.019N_A33.8
4C217619,15,5,64442.047.115N_A42.1
5C218620,16,7,85442.046.995N_A42.1
6N15517,1,266N_A37.849N_AN_A
7N16518,3,476N_A37.710N_AN_A
8H13421N_AN_A1.292.017N_AN_A
9H14421N_AN_A1.292.015N_AN_A
10H9319N_AN_A1.552.777N_AN_A
11H10319N_AN_A1.552.077N_AN_A
12H11320N_AN_A1.552.798N_AN_A
13H12320N_AN_A1.552.069N_AN_A
14H5217N_AN_A2.653.612N_AN_A
15H6217N_AN_A2.653.587N_AN_A
16H7218N_AN_A2.653.588N_AN_A
17H8218N_AN_A2.653.566N_AN_A
18H1115N_AN_A2.00.843N_AN_A
19H2115N_AN_A2.00.301N_AN_A
20H3116N_AN_A2.00.836N_AN_A
21H4116N_AN_A2.00.288N_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB02322||

C12N14 Mass data:102.11569846
C13N14 Mass data:107.132472649
C12N15 Mass data:104.109768246
C13N15 Mass data:109.126542435

Miscellanea

Order_Status:DONE
Organism:ago; ana; ath; ava; baa; ban; bar; bat; bca; bcl; bcz; bha; btk; bur; cac; cal; chy; cme; cne; cpe; ctc; cvi; dcnb; ddha; dfru; dkla; dkwa; dmgr; dncr; dtni; dyli; eath; ebna; ecc; ece; ecj; eco; ecs; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; eppa; epta; esbi; esof; estu; etae; evvi; ezma; ftu; gka; gvi; hsa; lpn; lpp; map; mlo; mmu; mpa; nfa; oih; pfa; pha; pma; pmm; pmn; pmt; reu; rno; sai; sco; sec; sfl; sfx; spn; spo; spr; spt; sso; stm; stt; sty; syc; syn; syw; tbd; tel; tte; vch; vfi; vpa; vvu; vvy; aau; aav; aha; ajs; art; bam; bch; bcn; bta; btl; cpf; cpr; cya; cyb; dpyo; dra; eci; ecp; ftf; fth; ftl; hso; ko; lwe; mfa; mkm; mmc; msm; mta; mva; osa; pna; pol; ptr; rfr; rha; rle; rpb; saa; sab; sde; spd; ssn; sus; syf; syg; ter; ypn; bbro518; bfra295405; bhal86665; bpar519; bper520; bsub1423; bthe226186; cace1488; cper1502; cvio243365; ecol83334-1; frant; gkau235909; gvio251221; lint189518; lpne272624; nsp103690; oihe182710; pmar167539; pmar59919; pmar74547; reut264198; selo1140; selo269084; sent209261; sent295319; sent90370; sepi176280; sfle198214; spne1313; spne170187; ssp84588; tden292415; telo197221; tten119072; vcho243277; vcho; vfis312309; vpar223926; vvul216895; afm; ang; ani; aor; bay; bbt; bra; bvi; cbo; cfa; dpkn; dsy; ecv; ent; ftn; ftw; mbn; mem; mgi; mjl; pen; pic; pmb; pmc; pme; pmf; pmg; pmy; pnu; ppf; sfv; smd; swo; vco; vei; yen
Location:
Isomer:
Salt:
Data Source:kegg;tair;pdb;hmdb;biocyc
Similar Structure:
Comments: