Standard Compound Records

Database Entry: cq_10505

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium iodide
Synonyms:(1)-(3-Amino-3-carboxypropyl)dimethylsulphonium iodide;34236-06-1;EINECS 251-893-0;(3-amino-3-carboxy-propyl)-dimethyl-sulfonium iodide;(3-amino-3-carboxy-propyl)-dimethyl-sulfanium iodide;L-methionine methylsulfonium iodide
Molecular Weight:291.15033
Formula:C6H14INO2S
CAS:34236-06-1
Isomeric SMILES:C[S+](C)CCC(C(=O)O)N.[I-]
Canonical SMILES:C[S+](C)CCC(C(=O)O)N.[I-]
InChI:InChI=1/C6H13NO2S.HI/c1-10(2)4-3-5(7)6(8)9;/h5H,3-4,7H2,1-2H3;1H/t5-;/m1./s1
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):8.59 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:3886671
PubChem CID:200814
ChemIDplus:034236061
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|L_methionine_methylsulfonium_iodide|

NMR related

MMCD Experimental_NMR: expnmr_00158 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1I11N_AN_AN_AN_AN_AN_A
2C1211319,5,6,71124.7N_AN_AN_A
3S191121,22,23N_AN_AN_AN_AN_AN_A
4C1221319,8,9,102224.7N_AN_AN_A
5C2231419,24,11,124427.1N_AN_AN_A
6C2241523,25,13,143321.7N_AN_AN_A
7C3251624,18,20,155558.6N_AN_AN_A
8N181025,3,477N_AN_AN_AN_A
9C4201225,17,1666175.0N_AN_AN_A
10O17920,288N_AN_AN_AN_A
11O1682099N_AN_AN_AN_A
12H3318N_AN_A8.81N_AN_AN_A
13H4318N_AN_A8.81N_AN_AN_A
14H2217N_AN_A12.35N_AN_AN_A
15H5421N_AN_A0.86N_AN_AN_A
16H6421N_AN_A0.86N_AN_AN_A
17H7421N_AN_A0.86N_AN_AN_A
18H8422N_AN_A0.86N_AN_AN_A
19H9422N_AN_A0.86N_AN_AN_A
20H10422N_AN_A0.86N_AN_AN_A
21H11523N_AN_A1.33N_AN_AN_A
22H12523N_AN_A1.33N_AN_AN_A
23H13624N_AN_A1.82N_AN_AN_A
24H14624N_AN_A1.82N_AN_AN_A
25H15725N_AN_A3.49N_AN_AN_A

Mass Spectra related

C12N14 Mass data:290.978992389
C13N14 Mass data:296.999121416
C12N15 Mass data:291.976027282
C13N15 Mass data:297.996156309

Miscellanea

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