1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole

C53H53N2+ — CID 91220587

About 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole

1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole (PubChem CID 91220587) has the molecular formula C53H53N2+ and a molecular weight of 718.02 g/mol. Its IUPAC name is 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole.

Molecular Properties

• Compound Name: 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole
• PubChem CID: 91220587
• Molecular Formula: C53H53N2+
• Molecular Weight: 718.02 g/mol
• Exact Mass: 717.42
• IUPAC Name: 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole
• SMILES: C=CCC1(Cc2ccccc2)C(=CC=CC2=[N+](C)c3ccccc3C2(Cc2ccccc2)Cc2ccccc2)N(CCC(C)C)c2ccc3ccccc3c21
• InChI: InChI=1S/C53H53N2/c1-5-35-52(37-41-20-9-6-10-21-41)50(55(36-34-40(2)3)48-33-32-44-26-15-16-27-45(44)51(48)52)31-19-30-49-53(38-42-22-11-7-12-23-42,39-43-24-13-8-14-25-43)46-28-17-18-29-47(46)54(49)4/h5-33,40H,1,34-39H2,2-4H3/q+1
• InChIKey: QUTOGEQJJFDTSU-UHFFFAOYSA-N
• XLogP: 12.35
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.02
LogP ≤ 5	12.35
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-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole?

The IUPAC name of 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole (CID 91220587) is 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole.

What is the SMILES notation for 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole?

The canonical SMILES for 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole is C=CCC1(Cc2ccccc2)C(=CC=CC2=[N+](C)c3ccccc3C2(Cc2ccccc2)Cc2ccccc2)N(CCC(C)C)c2ccc3ccccc3c21.

What is the InChIKey of 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole?

The InChIKey is QUTOGEQJJFDTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H53N2/c1-5-35-52(37-41-20-9-6-10-21-41)50(55(36-34-40(2)3)48-33-32-44-26-15-16-27-45(44)51(48)52)31-19-30-49-53(38-42-22-11-7-12-23-42,39-43-24-13-8-14-25-43)46-28-17-18-29-47(46)54(49)4/h5-33,40H,1,34-39H2,2-4H3/q+1.

What are the key properties of 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole?

1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole has a molecular weight of 718.02 g/mol, XLogP of 12.35, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-2-[3-(3,3-dibenzyl-1-methylindol-1-ium-2-yl)prop-2-enylidene]-3-(3-methylbutyl)-1-prop-2-enylbenzo[e]indole is sourced from PubChem (CID 91220587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).