6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid

C28H35N2O8S2+ — CID 23586389

IUPAC6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(SOOO)cc21
InChIInChI=1S/C28H34N2O8S2/c1-28(17-8-3-6-14-27(31)32)24-21-23(39-38-37-33)15-16-25(24)30(19-10-20-40(34,35)36)26(28)13-7-9-18-29-22-11-4-2-5-12-22/h2,4-5,7,9,11-13,15-16,18,21H,3,6,8,10,14,17,19-20H2,1H3,(H3,31,32,33,34,35,36)/p+1
InChIKeyHFNCYVJBQPSDRZ-UHFFFAOYSA-O
MW591.73 g/mol
LogP5.97
Rot. Bonds17

About 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid

6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid (PubChem CID 23586389) has the molecular formula C28H35N2O8S2+ and a molecular weight of 591.73 g/mol. Its IUPAC name is 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid
PubChem CID23586389
Molecular FormulaC28H35N2O8S2+
Molecular Weight591.73 g/mol
Exact Mass591.18
IUPAC Name6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid
SMILESCC1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(SOOO)cc21
InChIInChI=1S/C28H34N2O8S2/c1-28(17-8-3-6-14-27(31)32)24-21-23(39-38-37-33)15-16-25(24)30(19-10-20-40(34,35)36)26(28)13-7-9-18-29-22-11-4-2-5-12-22/h2,4-5,7,9,11-13,15-16,18,21H,3,6,8,10,14,17,19-20H2,1H3,(H3,31,32,33,34,35,36)/p+1
InChIKeyHFNCYVJBQPSDRZ-UHFFFAOYSA-O
XLogP5.97
TPSA145.40 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.73
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(5-Carboxypentyl)-2,3,3-trimethyl-3H-indol-1-ium-5-sulfonate
CID 15460418
3H-Indolium, 1-(5-carboxypentyl)-2-[5-[1-(5-carboxypentyl)-1,3-dihydro-3,3-dimethyl-5-sulfo-2H-indol-2-ylidene]-1,3-pentadien-1-yl]-3,3-dimethyl-5-sulfo-, inner salt, potassium salt (1:1)
CID 15460419
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]indole-5-sulfonate
CID 168278886
(2E)-1-(5-carboxypentyl)-3,3-dimethyl-2-[(2E,4E)-5-(1,3,3-trimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]indole-5-sulfonate
CID 168281998
2-((1E,3E)-3-(1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91811029
2-(3-(1-(5-Carboxypentyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)prop-1-en-1-yl)-1-ethyl-3,3-dimethyl-3H-indol-1-ium-5-sulfonate
CID 91827770
Sulfo-Cyanine 3 Carboxylic Acid
CID 126969904
C31H38N2O8S2
CID 176447594
6-(2,3,3-Trimethyl-5-sulfoindol-1-ium-1-yl)hexanoic acid
CID 13008016
CypHer5
CID 44140615
Cy7 dye
CID 44140616
6-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]ethylidene]-2-(2,4,6-trifluorophenyl)cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 56969991

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid?
The IUPAC name of 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid (CID 23586389) is 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid?
The canonical SMILES for 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid is CC1(CCCCCC(=O)O)C(/C=C/C=C/Nc2ccccc2)=[N+](CCCS(=O)(=O)O)c2ccc(SOOO)cc21.
What is the InChIKey of 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid?
The InChIKey is HFNCYVJBQPSDRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H34N2O8S2/c1-28(17-8-3-6-14-27(31)32)24-21-23(39-38-37-33)15-16-25(24)30(19-10-20-40(34,35)36)26(28)13-7-9-18-29-22-11-4-2-5-12-22/h2,4-5,7,9,11-13,15-16,18,21H,3,6,8,10,14,17,19-20H2,1H3,(H3,31,32,33,34,35,36)/p+1.
What are the key properties of 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid?
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid has a molecular weight of 591.73 g/mol, XLogP of 5.97, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3-methyl-1-(3-sulfopropyl)-5-(trioxidanylsulfanyl)indol-1-ium-3-yl]hexanoic acid is sourced from PubChem (CID 23586389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).