1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole

C39H37N2+ — CID 59172023

About 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole

1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole (PubChem CID 59172023) has the molecular formula C39H37N2+ and a molecular weight of 533.74 g/mol. Its IUPAC name is 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole.

Molecular Properties

• Compound Name: 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
• PubChem CID: 59172023
• Molecular Formula: C39H37N2+
• Molecular Weight: 533.74 g/mol
• Exact Mass: 533.30
• IUPAC Name: 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole
• SMILES: CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C39H37N2/c1-38(2)34(40(4)32-24-22-28-16-9-11-18-30(28)36(32)38)20-13-21-35-39(3,26-27-14-7-6-8-15-27)37-31-19-12-10-17-29(31)23-25-33(37)41(35)5/h6-25H,26H2,1-5H3/q+1
• InChIKey: OPISYGDIMUEZFI-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.74
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The IUPAC name of 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole (CID 59172023) is 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole.

What is the SMILES notation for 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The canonical SMILES for 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole is CN1C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The InChIKey is OPISYGDIMUEZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N2/c1-38(2)34(40(4)32-24-22-28-16-9-11-18-30(28)36(32)38)20-13-21-35-39(3,26-27-14-7-6-8-15-27)37-31-19-12-10-17-29(31)23-25-33(37)41(35)5/h6-25H,26H2,1-5H3/q+1.

What are the key properties of 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole?

1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole has a molecular weight of 533.74 g/mol, XLogP of 9.09, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1,3-dimethyl-2-[3-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]benzo[e]indole is sourced from PubChem (CID 59172023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).