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

C35H37N2+ — CID 58611558

IUPAC3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole
SMILESCCN1C(=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C35H37N2/c1-7-36-28-22-20-24-14-9-11-16-26(24)32(28)34(3,4)30(36)18-13-19-31-35(5,6)33-27-17-12-10-15-25(27)21-23-29(33)37(31)8-2/h9-23H,7-8H2,1-6H3/q+1
InChIKeyQOCIGFHAVJNBSZ-UHFFFAOYSA-N
MW485.70 g/mol
LogP8.65
Rot. Bonds4

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

3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole (PubChem CID 58611558) has the molecular formula C35H37N2+ and a molecular weight of 485.70 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole.

Molecular Properties

Compound Name3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole
PubChem CID58611558
Molecular FormulaC35H37N2+
Molecular Weight485.70 g/mol
Exact Mass485.30
IUPAC Name3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole
SMILESCCN1C(=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C35H37N2/c1-7-36-28-22-20-24-14-9-11-16-26(24)32(28)34(3,4)30(36)18-13-19-31-35(5,6)33-27-17-12-10-15-25(27)21-23-29(33)37(31)8-2/h9-23H,7-8H2,1-6H3/q+1
InChIKeyQOCIGFHAVJNBSZ-UHFFFAOYSA-N
XLogP8.65
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole?
The IUPAC name of 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole (CID 58611558) is 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole.
What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole?
The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole is CCN1C(=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole?
The InChIKey is QOCIGFHAVJNBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N2/c1-7-36-28-22-20-24-14-9-11-16-26(24)32(28)34(3,4)30(36)18-13-19-31-35(5,6)33-27-17-12-10-15-25(27)21-23-29(33)37(31)8-2/h9-23H,7-8H2,1-6H3/q+1.
What are the key properties of 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole?
3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole has a molecular weight of 485.70 g/mol, XLogP of 8.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole is sourced from PubChem (CID 58611558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).