4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

C30H37N2+ — CID 153290921

About 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (PubChem CID 153290921) has the molecular formula C30H37N2+ and a molecular weight of 425.64 g/mol. Its IUPAC name is 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
• PubChem CID: 153290921
• Molecular Formula: C30H37N2+
• Molecular Weight: 425.64 g/mol
• Exact Mass: 425.30
• IUPAC Name: 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline
• SMILES: CCCCCC[N+]1=C(/C=C/c2ccc(N(C)C)cc2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C30H37N2/c1-6-7-8-11-22-32-27-20-17-24-12-9-10-13-26(24)29(27)30(2,3)28(32)21-16-23-14-18-25(19-15-23)31(4)5/h9-10,12-21H,6-8,11,22H2,1-5H3/q+1
• InChIKey: RYDBYRWVSGFNRZ-UHFFFAOYSA-N
• XLogP: 7.58
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.64
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?

The IUPAC name of 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline (CID 153290921) is 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?

The canonical SMILES for 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is CCCCCC[N+]1=C(/C=C/c2ccc(N(C)C)cc2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?

The InChIKey is RYDBYRWVSGFNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N2/c1-6-7-8-11-22-32-27-20-17-24-12-9-10-13-26(24)29(27)30(2,3)28(32)21-16-23-14-18-25(19-15-23)31(4)5/h9-10,12-21H,6-8,11,22H2,1-5H3/q+1.

What are the key properties of 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline?

4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline has a molecular weight of 425.64 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-2-(3-hexyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline is sourced from PubChem (CID 153290921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).