2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C41H44ClN2+ — CID 58841650

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 58841650) has the molecular formula C41H44ClN2+ and a molecular weight of 600.27 g/mol. Its IUPAC name is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• PubChem CID: 58841650
• Molecular Formula: C41H44ClN2+
• Molecular Weight: 600.27 g/mol
• Exact Mass: 599.32
• IUPAC Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• SMILES: CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1c2C=CCC1
• InChI: InChI=1S/C41H44ClN2/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(4,5)36(44)26-22-30-16-12-15-29(39(30)42)21-25-35-40(2,3)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6/h8,10-11,13,17-26H,7,9,12,14-16H2,1-6H3/q+1
• InChIKey: WEAHQCWWULVUAS-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.27
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The IUPAC name of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 58841650) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium.

What is the SMILES notation for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The canonical SMILES for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium is CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1c2C=CCC1.

What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The InChIKey is WEAHQCWWULVUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN2/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(4,5)36(44)26-22-30-16-12-15-29(39(30)42)21-25-35-40(2,3)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6/h8,10-11,13,17-26H,7,9,12,14-16H2,1-6H3/q+1.

What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium has a molecular weight of 600.27 g/mol, XLogP of 10.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3-ethyl-1,1-dimethyl-6,7-dihydrobenzo[e]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 58841650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).