6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid

C36H46NO5S+ — CID 90899108

About 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid

6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid (PubChem CID 90899108) has the molecular formula C36H46NO5S+ and a molecular weight of 604.83 g/mol. Its IUPAC name is 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid
• PubChem CID: 90899108
• Molecular Formula: C36H46NO5S+
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.31
• IUPAC Name: 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid
• SMILES: CCCC[N+]1=C(C=CC=CC=C2C(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C36H45NO5S/c1-6-7-24-37-32-19-15-14-18-30(32)36(4,5)33(37)20-12-9-11-17-29-27(16-10-8-13-21-34(38)39)28-23-22-26(43(40,41)42)25-31(28)35(29,2)3/h9,11-12,14-15,17-20,22-23,25,27H,6-8,10,13,16,21,24H2,1-5H3,(H-,38,39,40,41,42)/p+1
• InChIKey: RFTMJMWQVQEQPL-UHFFFAOYSA-O
• XLogP: 8.26
• TPSA: 94.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid (CID 90899108) is 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid is CCCC[N+]1=C(C=CC=CC=C2C(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid?

The InChIKey is RFTMJMWQVQEQPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H45NO5S/c1-6-7-24-37-32-19-15-14-18-30(32)36(4,5)33(37)20-12-9-11-17-29-27(16-10-8-13-21-34(38)39)28-23-22-26(43(40,41)42)25-31(28)35(29,2)3/h9,11-12,14-15,17-20,22-23,25,27H,6-8,10,13,16,21,24H2,1-5H3,(H-,38,39,40,41,42)/p+1.

What are the key properties of 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid?

6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid has a molecular weight of 604.83 g/mol, XLogP of 8.26, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-(1-butyl-3,3-dimethylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-5-sulfo-1H-inden-1-yl]hexanoic acid is sourced from PubChem (CID 90899108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).