1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole

C38H41N2+ — CID 91230901

About 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole

1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole (PubChem CID 91230901) has the molecular formula C38H41N2+ and a molecular weight of 525.76 g/mol. Its IUPAC name is 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole.

Molecular Properties

• Compound Name: 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
• PubChem CID: 91230901
• Molecular Formula: C38H41N2+
• Molecular Weight: 525.76 g/mol
• Exact Mass: 525.33
• IUPAC Name: 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
• SMILES: CCC[N+]1=C(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(C)c2cc(C)ccc21
• InChI: InChI=1S/C38H41N2/c1-7-24-40-32-22-20-27(2)25-31(32)37(3,4)34(40)18-13-19-35-38(5,26-28-14-9-8-10-15-28)36-30-17-12-11-16-29(30)21-23-33(36)39(35)6/h8-23,25H,7,24,26H2,1-6H3/q+1
• InChIKey: JKVNMWKTUSWDMJ-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.76
LogP ≤ 5	9.02
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-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The IUPAC name of 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole (CID 91230901) is 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole.

What is the SMILES notation for 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The canonical SMILES for 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole is CCC[N+]1=C(C=CC=C2N(C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(C)c2cc(C)ccc21.

What is the InChIKey of 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?

The InChIKey is JKVNMWKTUSWDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41N2/c1-7-24-40-32-22-20-27(2)25-31(32)37(3,4)34(40)18-13-19-35-38(5,26-28-14-9-8-10-15-28)36-30-17-12-11-16-29(30)21-23-33(36)39(35)6/h8-23,25H,7,24,26H2,1-6H3/q+1.

What are the key properties of 1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole?

1-benzyl-1,3-dimethyl-2-[3-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole has a molecular weight of 525.76 g/mol, XLogP of 9.02, 6 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-(3,3,5-trimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]benzo[e]indole is sourced from PubChem (CID 91230901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).