3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium

C46H53ClN2+2 — CID 58680009

About 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium

3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium (PubChem CID 58680009) has the molecular formula C46H53ClN2+2 and a molecular weight of 669.40 g/mol. Its IUPAC name is 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium
• PubChem CID: 58680009
• Molecular Formula: C46H53ClN2+2
• Molecular Weight: 669.40 g/mol
• Exact Mass: 668.39
• IUPAC Name: 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium
• SMILES: CCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/[NH+](CCCC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C46H52ClN2/c1-7-9-30-48-38-26-22-32-16-11-13-20-36(32)42(38)45(3,4)40(48)28-24-34-18-15-19-35(44(34)47)25-29-41-46(5,6)43-37-21-14-12-17-33(37)23-27-39(43)49(41)31-10-8-2/h11-14,16-17,20-29H,7-10,15,18-19,30-31H2,1-6H3/q+1/p+1
• InChIKey: PLKBYLYTNNLEGU-UHFFFAOYSA-O
• XLogP: 11.52
• TPSA: 7.45 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.40
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium (CID 58680009) is 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-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-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium?

The canonical SMILES for 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium is CCCC[N+]1=C(/C=C/C2=C(Cl)/C(=C/C=C3/[NH+](CCCC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

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

The InChIKey is PLKBYLYTNNLEGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H52ClN2/c1-7-9-30-48-38-26-22-32-16-11-13-20-36(32)42(38)45(3,4)40(48)28-24-34-18-15-19-35(44(34)47)25-29-41-46(5,6)43-37-21-14-12-17-33(37)23-27-39(43)49(41)31-10-8-2/h11-14,16-17,20-29H,7-10,15,18-19,30-31H2,1-6H3/q+1/p+1.

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

3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium has a molecular weight of 669.40 g/mol, XLogP of 11.52, 9 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-2-[(E)-2-[(3E)-3-[(2E)-2-(3-butyl-1,1-dimethyl-3H-benzo[e]indol-3-ium-2-ylidene)ethylidene]-2-chlorocyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 58680009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).