1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium

C41H39N2+ — CID 58747407

About 1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium

1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium (PubChem CID 58747407) has the molecular formula C41H39N2+ and a molecular weight of 559.78 g/mol. Its IUPAC name is 1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
• PubChem CID: 58747407
• Molecular Formula: C41H39N2+
• Molecular Weight: 559.78 g/mol
• Exact Mass: 559.31
• IUPAC Name: 1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium
• SMILES: CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C41H39N2/c1-40(28-30-16-7-5-8-17-30)34-22-13-14-23-35(34)42(3)37(40)24-15-25-38-41(2,29-31-18-9-6-10-19-31)39-33-21-12-11-20-32(33)26-27-36(39)43(38)4/h5-27H,28-29H2,1-4H3/q+1
• InChIKey: LOIAHAIWXSHULY-UHFFFAOYSA-N
• XLogP: 9.16
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.78
LogP ≤ 5	9.16
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-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium?

The IUPAC name of 1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium (CID 58747407) is 1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium.

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

The canonical SMILES for 1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium is CN1/C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2ccccc21.

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

The InChIKey is LOIAHAIWXSHULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N2/c1-40(28-30-16-7-5-8-17-30)34-22-13-14-23-35(34)42(3)37(40)24-15-25-38-41(2,29-31-18-9-6-10-19-31)39-33-21-12-11-20-32(33)26-27-36(39)43(38)4/h5-27H,28-29H2,1-4H3/q+1.

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

1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium has a molecular weight of 559.78 g/mol, XLogP of 9.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[(E,3E)-3-(3-benzyl-1,3-dimethylindol-2-ylidene)prop-1-enyl]-1,3-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 58747407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).