2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C34H35N2+ — CID 20659161

About 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium

2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 20659161) has the molecular formula C34H35N2+ and a molecular weight of 471.67 g/mol. Its IUPAC name is 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• PubChem CID: 20659161
• Molecular Formula: C34H35N2+
• Molecular Weight: 471.67 g/mol
• Exact Mass: 471.28
• IUPAC Name: 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• SMILES: CCN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C34H35N2/c1-7-36-28-22-20-24-14-9-11-16-26(24)32(28)34(4,5)30(36)18-12-17-29-33(2,3)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6/h8-22H,7H2,1-6H3/q+1
• InChIKey: NDLRYVUZIHYQHX-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.67
LogP ≤ 5	8.26
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 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The IUPAC name of 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 20659161) is 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The canonical SMILES for 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is CCN1/C(=C\C=C\C2=[N+](C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The InChIKey is NDLRYVUZIHYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N2/c1-7-36-28-22-20-24-14-9-11-16-26(24)32(28)34(4,5)30(36)18-12-17-29-33(2,3)31-25-15-10-8-13-23(25)19-21-27(31)35(29)6/h8-22H,7H2,1-6H3/q+1.

What are the key properties of 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium has a molecular weight of 471.67 g/mol, XLogP of 8.26, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E,3Z)-3-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 20659161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).