3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium

About 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium

3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium (PubChem CID 89078755) has the molecular formula C43H53N2+ and a molecular weight of 597.91 g/mol. Its IUPAC name is 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name	3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium
PubChem CID	89078755
Molecular Formula	C43H53N2+
Molecular Weight	597.91 g/mol
Exact Mass	597.42
IUPAC Name	3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium
SMILES	CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2C)C(C)(C)c2ccccc21
InChI	InChI=1S/C43H53N2/c1-8-10-29-44-37-22-15-14-21-36(37)42(4,5)39(44)27-24-32-18-16-19-33(31(32)3)25-28-40-43(6,7)41-35-20-13-12-17-34(35)23-26-38(41)45(40)30-11-9-2/h12-15,17,20-28H,8-11,16,18-19,29-30H2,1-7H3/q+1
InChIKey	CPXUBVVNEPTWNA-UHFFFAOYSA-N
XLogP	11.48
TPSA	6.25 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	9
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.91
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium?

The IUPAC name of 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium (CID 89078755) is 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium?

The canonical SMILES for 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium is CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2C)C(C)(C)c2ccccc21.

What is the InChIKey of 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium?

The InChIKey is CPXUBVVNEPTWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H53N2/c1-8-10-29-44-37-22-15-14-21-36(37)42(4,5)39(44)27-24-32-18-16-19-33(31(32)3)25-28-40-43(6,7)41-35-20-13-12-17-34(35)23-26-38(41)45(40)30-11-9-2/h12-15,17,20-28H,8-11,16,18-19,29-30H2,1-7H3/q+1.

What are the key properties of 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium?

3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium has a molecular weight of 597.91 g/mol, XLogP of 11.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-methylcyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 89078755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).