1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium

C39H47N2+ — CID 153488960

About 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium

1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium (PubChem CID 153488960) has the molecular formula C39H47N2+ and a molecular weight of 543.82 g/mol. Its IUPAC name is 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium.

Molecular Properties

• Compound Name: 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium
• PubChem CID: 153488960
• Molecular Formula: C39H47N2+
• Molecular Weight: 543.82 g/mol
• Exact Mass: 543.37
• IUPAC Name: 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium
• SMILES: CCCCCCCN1/C(=C/C=C/C=C/C2=[N+](Cc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C39H47N2/c1-6-7-8-9-20-29-40-34-25-18-16-23-32(34)38(2,3)36(40)27-14-11-15-28-37-39(4,5)33-24-17-19-26-35(33)41(37)30-31-21-12-10-13-22-31/h10-19,21-28H,6-9,20,29-30H2,1-5H3/q+1
• InChIKey: JARHGECHVZIVOY-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.82
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium?

The IUPAC name of 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium (CID 153488960) is 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium.

What is the SMILES notation for 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium?

The canonical SMILES for 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium is CCCCCCCN1/C(=C/C=C/C=C/C2=[N+](Cc3ccccc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium?

The InChIKey is JARHGECHVZIVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N2/c1-6-7-8-9-20-29-40-34-25-18-16-23-32(34)38(2,3)36(40)27-14-11-15-28-37-39(4,5)33-24-17-19-26-35(33)41(37)30-31-21-12-10-13-22-31/h10-19,21-28H,6-9,20,29-30H2,1-5H3/q+1.

What are the key properties of 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium?

1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium has a molecular weight of 543.82 g/mol, XLogP of 10.03, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium is sourced from PubChem (CID 153488960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).