3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole

C37H39N2+ — CID 76639609

IUPAC3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
SMILESCCN1C(=CC=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C37H39N2/c1-7-38-30-24-22-26-16-12-14-18-28(26)34(30)36(3,4)32(38)20-10-9-11-21-33-37(5,6)35-29-19-15-13-17-27(29)23-25-31(35)39(33)8-2/h9-25H,7-8H2,1-6H3/q+1
InChIKeyPXBFNXDUSGQEAR-UHFFFAOYSA-N
MW511.73 g/mol
LogP9.20
Rot. Bonds5

About 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole

3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole (PubChem CID 76639609) has the molecular formula C37H39N2+ and a molecular weight of 511.73 g/mol. Its IUPAC name is 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole.

Molecular Properties

Compound Name3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
PubChem CID76639609
Molecular FormulaC37H39N2+
Molecular Weight511.73 g/mol
Exact Mass511.31
IUPAC Name3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
SMILESCCN1C(=CC=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C37H39N2/c1-7-38-30-24-22-26-16-12-14-18-28(26)34(30)36(3,4)32(38)20-10-9-11-21-33-37(5,6)35-29-19-15-13-17-27(29)23-25-31(35)39(33)8-2/h9-25H,7-8H2,1-6H3/q+1
InChIKeyPXBFNXDUSGQEAR-UHFFFAOYSA-N
XLogP9.20
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.73
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-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-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole?
The IUPAC name of 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole (CID 76639609) is 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole.
What is the SMILES notation for 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole?
The canonical SMILES for 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole is CCN1C(=CC=CC=CC2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole?
The InChIKey is PXBFNXDUSGQEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N2/c1-7-38-30-24-22-26-16-12-14-18-28(26)34(30)36(3,4)32(38)20-10-9-11-21-33-37(5,6)35-29-19-15-13-17-27(29)23-25-31(35)39(33)8-2/h9-25H,7-8H2,1-6H3/q+1.
What are the key properties of 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole?
3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole has a molecular weight of 511.73 g/mol, XLogP of 9.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole is sourced from PubChem (CID 76639609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).