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

C36H46N3O5S2+ — CID 160898591

IUPAC2-[[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
SMILESCSC(=C\C=C\C1=[N+](C)c2ccc(CN(C)CC(=O)O)cc2C1(C)C)/C=C/C=C1/N(CCCS(=O)(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C36H45N3O5S2/c1-35(2)28-15-8-9-16-31(28)39(21-12-22-46(42,43)44)33(35)18-11-14-27(45-7)13-10-17-32-36(3,4)29-23-26(19-20-30(29)38(32)6)24-37(5)25-34(40)41/h8-11,13-20,23H,12,21-22,24-25H2,1-7H3,(H-,40,41,42,43,44)/p+1
InChIKeySPEXOTRZHTZZDO-UHFFFAOYSA-O
MW664.91 g/mol
LogP6.53
Rot. Bonds13

About 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

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 (PubChem CID 160898591) has the molecular formula C36H46N3O5S2+ and a molecular weight of 664.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID160898591
Molecular FormulaC36H46N3O5S2+
Molecular Weight664.91 g/mol
Exact Mass664.29
IUPAC Name2-[[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
SMILESCSC(=C\C=C\C1=[N+](C)c2ccc(CN(C)CC(=O)O)cc2C1(C)C)/C=C/C=C1/N(CCCS(=O)(=O)O)c2ccccc2C1(C)C
InChIInChI=1S/C36H45N3O5S2/c1-35(2)28-15-8-9-16-31(28)39(21-12-22-46(42,43)44)33(35)18-11-14-27(45-7)13-10-17-32-36(3,4)29-23-26(19-20-30(29)38(32)6)24-37(5)25-34(40)41/h8-11,13-20,23H,12,21-22,24-25H2,1-7H3,(H-,40,41,42,43,44)/p+1
InChIKeySPEXOTRZHTZZDO-UHFFFAOYSA-O
XLogP6.53
TPSA101.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.91
LogP ≤ 56.53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
4-[2-[7-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]-4-methylhepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 20611931
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
3-[2-[5-[1-butyl-5-[[4-hydroxypent-4-enyl(methyl)amino]methyl]-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 157236759
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
4-[2-[5-[1-(3-aminopropyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid
CID 147355880
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381
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
[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
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
(2E)-2-[(E)-3-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-carboxylic acid
CID 75535089

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CSC(=C\C=C\C1=[N+](C)c2ccc(CN(C)CC(=O)O)cc2C1(C)C)/C=C/C=C1/N(CCCS(=O)(=O)O)c2ccccc2C1(C)C.
What is the InChIKey of 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?
The InChIKey is SPEXOTRZHTZZDO-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H45N3O5S2/c1-35(2)28-15-8-9-16-31(28)39(21-12-22-46(42,43)44)33(35)18-11-14-27(45-7)13-10-17-32-36(3,4)29-23-26(19-20-30(29)38(32)6)24-37(5)25-34(40)41/h8-11,13-20,23H,12,21-22,24-25H2,1-7H3,(H-,40,41,42,43,44)/p+1.
What are the key properties of 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?
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 has a molecular weight of 664.91 g/mol, XLogP of 6.53, 13 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-sulfopropyl)indol-2-ylidene]-4-methylsulfanylhepta-1,3,5-trienyl]-1,3,3-trimethylindol-1-ium-5-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 160898591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).