1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole

C45H41N2+ — CID 135742372

About 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole

1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole (PubChem CID 135742372) has the molecular formula C45H41N2+ and a molecular weight of 609.84 g/mol. Its IUPAC name is 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole.

Molecular Properties

• Compound Name: 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
• PubChem CID: 135742372
• Molecular Formula: C45H41N2+
• Molecular Weight: 609.84 g/mol
• Exact Mass: 609.33
• IUPAC Name: 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole
• SMILES: CN1C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H41N2/c1-44(30-32-16-7-5-8-17-32)40(46(3)38-28-26-34-20-11-13-22-36(34)42(38)44)24-15-25-41-45(2,31-33-18-9-6-10-19-33)43-37-23-14-12-21-35(37)27-29-39(43)47(41)4/h5-29H,30-31H2,1-4H3/q+1
• InChIKey: DTSCTNMQUQLGDF-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.84
LogP ≤ 5	10.31
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)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

The IUPAC name of 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole (CID 135742372) is 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole.

What is the SMILES notation for 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

The canonical SMILES for 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole is CN1C(=C/C=C/C2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)C(C)(Cc2ccccc2)c2c1ccc1ccccc21.

What is the InChIKey of 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

The InChIKey is DTSCTNMQUQLGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H41N2/c1-44(30-32-16-7-5-8-17-32)40(46(3)38-28-26-34-20-11-13-22-36(34)42(38)44)24-15-25-41-45(2,31-33-18-9-6-10-19-33)43-37-23-14-12-21-35(37)27-29-39(43)47(41)4/h5-29H,30-31H2,1-4H3/q+1.

What are the key properties of 1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole?

1-benzyl-2-[(E)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole has a molecular weight of 609.84 g/mol, XLogP of 10.31, 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)-3-(1-benzyl-1,3-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,3-dimethylbenzo[e]indole is sourced from PubChem (CID 135742372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).