3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid

C36H48N3O9S4+ — CID 76600485

IUPAC3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCSSCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C36H47N3O9S4/c1-6-38-29-16-14-25(51(43,44)45)23-27(29)35(2,3)31(38)11-10-12-32-36(4,5)28-24-26(52(46,47)48)15-17-30(28)39(32)20-9-7-8-13-33(40)37-19-22-50-49-21-18-34(41)42/h10-12,14-17,23-24H,6-9,13,18-22H2,1-5H3,(H3-,37,40,41,42,43,44,45,46,47,48)/p+1
InChIKeyVAJDKYXOHFTJOZ-UHFFFAOYSA-O
MW795.06 g/mol
LogP6.35
Rot. Bonds18

About 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid

3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid (PubChem CID 76600485) has the molecular formula C36H48N3O9S4+ and a molecular weight of 795.06 g/mol. Its IUPAC name is 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
PubChem CID76600485
Molecular FormulaC36H48N3O9S4+
Molecular Weight795.06 g/mol
Exact Mass794.23
IUPAC Name3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid
SMILESCCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCSSCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C36H47N3O9S4/c1-6-38-29-16-14-25(51(43,44)45)23-27(29)35(2,3)31(38)11-10-12-32-36(4,5)28-24-26(52(46,47)48)15-17-30(28)39(32)20-9-7-8-13-33(40)37-19-22-50-49-21-18-34(41)42/h10-12,14-17,23-24H,6-9,13,18-22H2,1-5H3,(H3-,37,40,41,42,43,44,45,46,47,48)/p+1
InChIKeyVAJDKYXOHFTJOZ-UHFFFAOYSA-O
XLogP6.35
TPSA181.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.06
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285027
2-[(E)-3-[3,3-dimethyl-1-[6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexyl]-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 163285716
2-[3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 164886380
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031
2-[3-[1-[6-(3-azidopropylamino)-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 100912272
2-[(E,3E)-3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-1-[6-[2-(4-hydroxyphenyl)ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 146018932
1-[8-(2-ethenylsulfonylethylamino)-8-oxooctyl]-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 142716239
(2E)-2-[(E)-3-[1-[6-[3-(2,5-dioxopyrrol-1-yl)propylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 10259074
1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonic acid
CID 163285572
(2E)-2-[(E)-3-[1-[6-[[7-[4-chloro-3-[[4-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]anilino]-7-oxoheptyl]amino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
CID 122705985
2-[5-[3,3-dimethyl-1-[6-oxo-6-(2-sulfoethylsulfanyl)hexyl]-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 172847997
6-[2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-1-yl]hexanoic acid
CID 59060427

Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid (CID 76600485) is 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCSSCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid?
The InChIKey is VAJDKYXOHFTJOZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H47N3O9S4/c1-6-38-29-16-14-25(51(43,44)45)23-27(29)35(2,3)31(38)11-10-12-32-36(4,5)28-24-26(52(46,47)48)15-17-30(28)39(32)20-9-7-8-13-33(40)37-19-22-50-49-21-18-34(41)42/h10-12,14-17,23-24H,6-9,13,18-22H2,1-5H3,(H3-,37,40,41,42,43,44,45,46,47,48)/p+1.
What are the key properties of 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid?
3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid has a molecular weight of 795.06 g/mol, XLogP of 6.35, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoylamino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 76600485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).