6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid

C42H45N2O2+ — CID 74408733

About 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid

6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid (PubChem CID 74408733) has the molecular formula C42H45N2O2+ and a molecular weight of 609.83 g/mol. Its IUPAC name is 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid
• PubChem CID: 74408733
• Molecular Formula: C42H45N2O2+
• Molecular Weight: 609.83 g/mol
• Exact Mass: 609.35
• IUPAC Name: 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid
• SMILES: C[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C42H44N2O2/c1-41(2)36(43(5)34-27-25-30-18-13-15-20-32(30)39(34)41)22-10-7-6-8-11-23-37-42(3,4)40-33-21-16-14-19-31(33)26-28-35(40)44(37)29-17-9-12-24-38(45)46/h6-8,10-11,13-16,18-23,25-28H,9,12,17,24,29H2,1-5H3/p+1
• InChIKey: ZVTRYGHHODCVDY-UHFFFAOYSA-O
• XLogP: 9.99
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.83
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid?

The IUPAC name of 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid (CID 74408733) is 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid.

What is the SMILES notation for 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid?

The canonical SMILES for 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid is C[N+]1=C(C=CC=CC=CC=C2N(CCCCCC(=O)O)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid?

The InChIKey is ZVTRYGHHODCVDY-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H44N2O2/c1-41(2)36(43(5)34-27-25-30-18-13-15-20-32(30)39(34)41)22-10-7-6-8-11-23-37-42(3,4)40-33-21-16-14-19-31(33)26-28-35(40)44(37)29-17-9-12-24-38(45)46/h6-8,10-11,13-16,18-23,25-28H,9,12,17,24,29H2,1-5H3/p+1.

What are the key properties of 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid?

6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid has a molecular weight of 609.83 g/mol, XLogP of 9.99, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1,1-dimethyl-2-[7-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)hepta-2,4,6-trienylidene]benzo[e]indol-3-yl]hexanoic acid is sourced from PubChem (CID 74408733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).