1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium

C51H51N2+ — CID 90794651

About 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium

1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium (PubChem CID 90794651) has the molecular formula C51H51N2+ and a molecular weight of 691.98 g/mol. Its IUPAC name is 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium
• PubChem CID: 90794651
• Molecular Formula: C51H51N2+
• Molecular Weight: 691.98 g/mol
• Exact Mass: 691.40
• IUPAC Name: 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium
• SMILES: C=CCC1(Cc2ccccc2)C(=CC=CC2=[N+](CCC(C)C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)N(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C51H51N2/c1-6-33-51(36-39-20-11-8-12-21-39)44-30-28-41-23-14-16-25-43(41)49(44)52(5)47(51)27-17-26-46-50(4,35-38-18-9-7-10-19-38)48-42-24-15-13-22-40(42)29-31-45(48)53(46)34-32-37(2)3/h6-31,37H,1,32-36H2,2-5H3/q+1
• InChIKey: FLZWOIDSQMRNHX-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.98
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium?

The IUPAC name of 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium (CID 90794651) is 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium.

What is the SMILES notation for 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium?

The canonical SMILES for 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium is C=CCC1(Cc2ccccc2)C(=CC=CC2=[N+](CCC(C)C)c3ccc4ccccc4c3C2(C)Cc2ccccc2)N(C)c2c1ccc1ccccc21.

What is the InChIKey of 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium?

The InChIKey is FLZWOIDSQMRNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51N2/c1-6-33-51(36-39-20-11-8-12-21-39)44-30-28-41-23-14-16-25-43(41)49(44)52(5)47(51)27-17-26-46-50(4,35-38-18-9-7-10-19-38)48-42-24-15-13-22-40(42)29-31-45(48)53(46)34-32-37(2)3/h6-31,37H,1,32-36H2,2-5H3/q+1.

What are the key properties of 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium?

1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium has a molecular weight of 691.98 g/mol, XLogP of 12.28, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[3-(3-benzyl-1-methyl-3-prop-2-enylbenzo[g]indol-2-ylidene)prop-1-enyl]-1-methyl-3-(3-methylbutyl)benzo[e]indol-3-ium is sourced from PubChem (CID 90794651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).