6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid

C41H53N2O4+ — CID 175117514

About 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid

6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid (PubChem CID 175117514) has the molecular formula C41H53N2O4+ and a molecular weight of 637.89 g/mol. Its IUPAC name is 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
• PubChem CID: 175117514
• Molecular Formula: C41H53N2O4+
• Molecular Weight: 637.89 g/mol
• Exact Mass: 637.40
• IUPAC Name: 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
• SMILES: Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CCCCCC(=O)O)c3ccc(C)cc3C1(C)C)N2CCCCCC(=O)O
• InChI: InChI=1S/C41H52N2O4/c1-30-22-24-34-32(28-30)40(3,4)36(42(34)26-16-10-14-20-38(44)45)18-12-8-7-9-13-19-37-41(5,6)33-29-31(2)23-25-35(33)43(37)27-17-11-15-21-39(46)47/h7-9,12-13,18-19,22-25,28-29H,10-11,14-17,20-21,26-27H2,1-6H3,(H-,44,45,46,47)/p+1
• InChIKey: GYLYCQLABUZJJK-UHFFFAOYSA-O
• XLogP: 9.32
• TPSA: 80.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.89
LogP ≤ 5	9.32
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'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid (CID 175117514) is 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid is Cc1ccc2c(c1)C(C)(C)C(=CC=CC=CC=CC1=[N+](CCCCCC(=O)O)c3ccc(C)cc3C1(C)C)N2CCCCCC(=O)O.

What is the InChIKey of 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid?

The InChIKey is GYLYCQLABUZJJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H52N2O4/c1-30-22-24-34-32(28-30)40(3,4)36(42(34)26-16-10-14-20-38(44)45)18-12-8-7-9-13-19-37-41(5,6)33-29-31(2)23-25-35(33)43(37)27-17-11-15-21-39(46)47/h7-9,12-13,18-19,22-25,28-29H,10-11,14-17,20-21,26-27H2,1-6H3,(H-,44,45,46,47)/p+1.

What are the key properties of 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid?

6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid has a molecular weight of 637.89 g/mol, XLogP of 9.32, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid is sourced from PubChem (CID 175117514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).