2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid

C35H44N3O2S3+ — CID 139313155

IUPAC2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid
SMILESCSC(=C\C=C\C1=[N+](C)c2ccc(SN(C)CC(=O)O)cc2C1(C)C)/C=C/C=C1/N(CCCS)c2ccccc2C1(C)C
InChIInChI=1S/C35H43N3O2S3/c1-34(2)27-15-8-9-16-30(27)38(21-12-22-41)32(34)18-11-14-25(42-7)13-10-17-31-35(3,4)28-23-26(19-20-29(28)37(31)6)43-36(5)24-33(39)40/h8-11,13-20,23H,12,21-22,24H2,1-7H3,(H-,39,40,41)/p+1
InChIKeyGYOLYMHCRLBRKN-UHFFFAOYSA-O
MW634.96 g/mol
LogP8.08
Rot. Bonds12

About 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid

2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid (PubChem CID 139313155) has the molecular formula C35H44N3O2S3+ and a molecular weight of 634.96 g/mol. Its IUPAC name is 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid
PubChem CID139313155
Molecular FormulaC35H44N3O2S3+
Molecular Weight634.96 g/mol
Exact Mass634.26
IUPAC Name2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid
SMILESCSC(=C\C=C\C1=[N+](C)c2ccc(SN(C)CC(=O)O)cc2C1(C)C)/C=C/C=C1/N(CCCS)c2ccccc2C1(C)C
InChIInChI=1S/C35H43N3O2S3/c1-34(2)27-15-8-9-16-30(27)38(21-12-22-41)32(34)18-11-14-25(42-7)13-10-17-31-35(3,4)28-23-26(19-20-29(28)37(31)6)43-36(5)24-33(39)40/h8-11,13-20,23H,12,21-22,24H2,1-7H3,(H-,39,40,41)/p+1
InChIKeyGYOLYMHCRLBRKN-UHFFFAOYSA-O
XLogP8.08
TPSA46.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.96
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid with MolForge

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Related Compounds

2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]methyl-methylamino]acetic acid
CID 160898591
6-[(2Z)-3,3-dimethyl-2-[(2E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoic acid
CID 118395433
6-[(2E)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-1-phosphanylhexan-1-one
CID 144904999
ethane;methyl 6-[(2E)-2-[(2E,4Z,6E)-4-cyano-7-(1,3,3-trimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoate
CID 171840851
3-[(2E)-2-[(E)-3-[5-(aminomethyl)-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]propyl-triethylazanium
CID 59875164
9-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-2-methylnonan-3-one
CID 166713038
4-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-methylbutan-1-amine
CID 138706340
[6-[(2Z)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]azanium dichloride
CID 167994860
tert-butyl N-methyl-N-[1-(1,3,3-trimethylindol-1-ium-2-yl)-7-(1,3,3-trimethylindol-2-ylidene)hepta-1,3,5-trien-4-yl]carbamate
CID 72538738
4-[(2E)-2-[(E)-3-[5-[(2-iodoacetyl)amino]-1,3,3-trimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
CID 11628898
6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]-N-(3-hydroxypropyl)hexanamide
CID 174076524
6-[(2E)-3,3-dimethyl-5-sulfo-2-[(2E,4E,6E)-7-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indol-1-yl]hexanoic acid
CID 135564351

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid?
The IUPAC name of 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid (CID 139313155) is 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid is CSC(=C\C=C\C1=[N+](C)c2ccc(SN(C)CC(=O)O)cc2C1(C)C)/C=C/C=C1/N(CCCS)c2ccccc2C1(C)C.
What is the InChIKey of 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid?
The InChIKey is GYOLYMHCRLBRKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H43N3O2S3/c1-34(2)27-15-8-9-16-30(27)38(21-12-22-41)32(34)18-11-14-25(42-7)13-10-17-31-35(3,4)28-23-26(19-20-29(28)37(31)6)43-36(5)24-33(39)40/h8-11,13-20,23H,12,21-22,24H2,1-7H3,(H-,39,40,41)/p+1.
What are the key properties of 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid?
2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid has a molecular weight of 634.96 g/mol, XLogP of 8.08, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(1E,3Z,5E,7E)-7-[3,3-dimethyl-1-(3-sulfanylpropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]sulfanyl-methylamino]acetic acid is sourced from PubChem (CID 139313155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).