Standard Compound Records

Database Entry: cq_04218

2D-Structure

3D-Structure

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Basic Information

Name:Trientine;Triethylenetetramine
Synonyms:Trientine;Triethylenetetramine;1,2-Ethanediamine, N,N'-bis(2-aminoethyl)-;1,4,7,10-Tetraazadecane;1,8-Diamino-3,6-diazaoctane;105093-20-7;110670-33-2;112-24-3;14175-14-5;3,6-Diazaoctane-1,8-diamine;39421-77-7;4-04-00-01242 (Beilstein Handbook Reference);71124-11-3;AI3-24384;Araldite HY 951;Araldite hardener HY 951;BRN 0605448;CCRIS 6279;DEH 24;EINECS 203-950-6;Ethylenediamine, N,N'-bis(2-aminoethyl)-;HSDB 1002;HY 951;N,N'-Bis(2-aminoethyl)-1,2-ethanediamine;N,N'-Bis(2-aminoethyl)ethylenediamine;N,N-Bis(2-aminoethyl)-1,2-diaminoethane;NSC 443;TETA;TRIETHYLENETETRAMINE;Tecza;Trien;Trientina [INN-Spanish];Trientinum [INN-Latin];Triethylene tetramine;Triethylenetetramine [UN2259] [Corrosive];UN2259;N,N'-bis(2-aminoethyl)ethane-1,2-diamine
Molecular Weight:146.23392
Formula:C6H18N4
CAS:105093-20-7;110670-33-2;112-24-3;14175-14-5;39421-77-7;71124-11-3
Isomeric SMILES:C(CNCCNCCN)N
Canonical SMILES:C(CNCCNCCN)N
InChI:InChI=1/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
Experimental Water Solubility:4.77E+006 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:27.23 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-2.65 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C07166
PubChem SID:151298
PubChem CID:5565
ChemIDplus:000112243
CHEBI:9705
HMDB:
PDB Component ID:|104|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|triethylenetetramine|

NMR related

MMCD Experimental_NMR: expnmr_00783 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N19623,1,277N_AN_AN_AN_A
2C223819,25,7,81141.0N_AN_AN_A
3C225923,21,11,123351.2N_AN_AN_A
4N21725,27,599N_AN_AN_AN_A
5C2271021,28,15,165549.0N_AN_AN_A
6C2281027,22,17,186549.0N_AN_AN_A
7N22728,26,6109N_AN_AN_AN_A
8C226922,24,13,144351.2N_AN_AN_A
9C224826,20,9,102141.0N_AN_AN_A
10N20624,3,487N_AN_AN_AN_A
11H7323N_AN_A2.77N_AN_AN_A
12H8323N_AN_A2.77N_AN_AN_A
13H11425N_AN_A2.81N_AN_AN_A
14H12425N_AN_A2.81N_AN_AN_A
15H15527N_AN_A2.67N_AN_AN_A
16H16527N_AN_A2.67N_AN_AN_A
17H17528N_AN_A2.67N_AN_AN_A
18H18528N_AN_A2.67N_AN_AN_A
19H13426N_AN_A2.81N_AN_AN_A
20H14426N_AN_A2.81N_AN_AN_A
21H9324N_AN_A2.77N_AN_AN_A
22H10324N_AN_A2.77N_AN_AN_A
23H1119N_AN_A2.0N_AN_AN_A
24H2119N_AN_A2.0N_AN_AN_A
25H5221N_AN_A2.0N_AN_AN_A
26H6222N_AN_A2.0N_AN_AN_A
27H3120N_AN_A2.0N_AN_AN_A
28H4120N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:146.153146599
C13N14 Mass data:152.173275625
C12N15 Mass data:150.141286171
C13N15 Mass data:156.161415198

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: