6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid

C44H59N2O12S2+ — CID 72579175

About 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid

6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid (PubChem CID 72579175) has the molecular formula C44H59N2O12S2+ and a molecular weight of 872.09 g/mol. Its IUPAC name is 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid
• PubChem CID: 72579175
• Molecular Formula: C44H59N2O12S2+
• Molecular Weight: 872.09 g/mol
• Exact Mass: 871.35
• IUPAC Name: 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid
• SMILES: CCOC(=O)CCCCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C44H58N2O12S2/c1-5-58-42(51)22-14-9-17-29-46-37-26-24-33(60(55,56)57)31-35(37)44(4,27-15-7-12-20-40(47)48)39(46)19-11-6-10-18-38-43(2,3)34-30-32(59(52,53)54)23-25-36(34)45(38)28-16-8-13-21-41(49)50/h6,10-11,18-19,23-26,30-31H,5,7-9,12-17,20-22,27-29H2,1-4H3,(H3-,47,48,49,50,52,53,54,55,56,57)/p+1
• InChIKey: WFEWYPVMZBWCSN-UHFFFAOYSA-O
• XLogP: 8.13
• TPSA: 215.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.09
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid?

The IUPAC name of 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid (CID 72579175) is 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid?

The canonical SMILES for 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid is CCOC(=O)CCCCCN1C(=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCCCC(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid?

The InChIKey is WFEWYPVMZBWCSN-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H58N2O12S2/c1-5-58-42(51)22-14-9-17-29-46-37-26-24-33(60(55,56)57)31-35(37)44(4,27-15-7-12-20-40(47)48)39(46)19-11-6-10-18-38-43(2,3)34-30-32(59(52,53)54)23-25-36(34)45(38)28-16-8-13-21-41(49)50/h6,10-11,18-19,23-26,30-31H,5,7-9,12-17,20-22,27-29H2,1-4H3,(H3-,47,48,49,50,52,53,54,55,56,57)/p+1.

What are the key properties of 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid?

6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid has a molecular weight of 872.09 g/mol, XLogP of 8.13, 24 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(6-ethoxy-6-oxohexyl)-3-methyl-5-sulfoindol-3-yl]hexanoic acid is sourced from PubChem (CID 72579175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).