6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

C38H49N2O10S2+ — CID 59080735

IUPAC6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESCC(/C=C/C1=[N+](CCCCCC(=O)O)c2ccc(SOOO)cc2C1(C)C)=C\C=C1\N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C38H48N2O10S2/c1-26(14-20-33-37(2,3)29-24-27(51-50-49-45)16-18-31(29)39(33)22-10-6-8-12-35(41)42)15-21-34-38(4,5)30-25-28(52(46,47)48)17-19-32(30)40(34)23-11-7-9-13-36(43)44/h14-21,24-25H,6-13,22-23H2,1-5H3,(H3-,41,42,43,44,45,46,47,48)/p+1
InChIKeyOCGBJJJZUCQGIN-UHFFFAOYSA-O
MW757.95 g/mol
LogP8.21
Rot. Bonds19

About 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 59080735) has the molecular formula C38H49N2O10S2+ and a molecular weight of 757.95 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
PubChem CID59080735
Molecular FormulaC38H49N2O10S2+
Molecular Weight757.95 g/mol
Exact Mass757.28
IUPAC Name6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
SMILESCC(/C=C/C1=[N+](CCCCCC(=O)O)c2ccc(SOOO)cc2C1(C)C)=C\C=C1\N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C
InChIInChI=1S/C38H48N2O10S2/c1-26(14-20-33-37(2,3)29-24-27(51-50-49-45)16-18-31(29)39(33)22-10-6-8-12-35(41)42)15-21-34-38(4,5)30-25-28(52(46,47)48)17-19-32(30)40(34)23-11-7-9-13-36(43)44/h14-21,24-25H,6-13,22-23H2,1-5H3,(H3-,41,42,43,44,45,46,47,48)/p+1
InChIKeyOCGBJJJZUCQGIN-UHFFFAOYSA-O
XLogP8.21
TPSA173.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.95
LogP ≤ 58.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-[(1E,3E,5E,7E)-7-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 59439515
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
6-[(2E)-2-[(2E)-2-[[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]methylidene]butylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 59080743
(2Z)-2-[(2Z,4Z,6E)-4-chloro-7-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(4-sulfobutyl)indole-5-sulfonic acid
CID 59100601
2-[(3E)-3-[3,3-dimethyl-1-(2-sulfoethyl)-5-(trioxidanylsulfanyl)indol-2-ylidene]prop-1-enyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 59098575
2-[2-[3-[2-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]ethenyl]-2-(4-sulfophenoxy)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(6-oxoheptyl)indole-5-sulfonic acid
CID 76598216
6-[2-[7-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)hepta-1,3,5-trienyl]-1,1-dimethyl-7-(trioxidanylsulfanyl)benzo[e]indol-3-ium-3-yl]hexanoic acid
CID 72655920
6-[2-[(1E,3E,5E,7Z)-7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 126455180
3-[[4-[2-[3,3-dimethyl-5-sulfo-1-[3-(trioxidanylsulfanyl)propyl]indol-2-ylidene]ethylidene]-2-[2-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]ethenyl]-8-methyl-8-azabicyclo[3.2.1]oct-2-en-3-yl]sulfanyl]propanoic acid
CID 72577014
3-[(1E,3Z,5E,7E)-1-[3,3-dimethyl-1-(4-sulfobutyl)-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-7-[3,3-dimethyl-5-sulfo-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]hepta-1,3,5-trien-4-yl]benzoic acid
CID 59623531
3-[2-[7-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]propane-1-sulfonate
CID 171902143
(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 59408367

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid (CID 59080735) is 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is CC(/C=C/C1=[N+](CCCCCC(=O)O)c2ccc(SOOO)cc2C1(C)C)=C\C=C1\N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)C.
What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
The InChIKey is OCGBJJJZUCQGIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H48N2O10S2/c1-26(14-20-33-37(2,3)29-24-27(51-50-49-45)16-18-31(29)39(33)22-10-6-8-12-35(41)42)15-21-34-38(4,5)30-25-28(52(46,47)48)17-19-32(30)40(34)23-11-7-9-13-36(43)44/h14-21,24-25H,6-13,22-23H2,1-5H3,(H3-,41,42,43,44,45,46,47,48)/p+1.
What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 757.95 g/mol, XLogP of 8.21, 19 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]-3-methylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 59080735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).