2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole

C42H48ClN2+ — CID 123663325

About 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole

2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole (PubChem CID 123663325) has the molecular formula C42H48ClN2+ and a molecular weight of 616.31 g/mol. Its IUPAC name is 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole.

Molecular Properties

• Compound Name: 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
• PubChem CID: 123663325
• Molecular Formula: C42H48ClN2+
• Molecular Weight: 616.31 g/mol
• Exact Mass: 615.35
• IUPAC Name: 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole
• SMILES: CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)C4CCc5ccccc5C4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C42H48ClN2/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2/h9-12,14-15,18-20,22-24,26-27,35,39H,7-8,13,16-17,21,25H2,1-6H3/q+1
• InChIKey: IOJGPJNVSKIJQF-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.31
LogP ≤ 5	10.61
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-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole?

The IUPAC name of 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole (CID 123663325) is 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole.

What is the SMILES notation for 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole?

The canonical SMILES for 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole is CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)C4CCc5ccccc5C4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole?

The InChIKey is IOJGPJNVSKIJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClN2/c1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2/h9-12,14-15,18-20,22-24,26-27,35,39H,7-8,13,16-17,21,25H2,1-6H3/q+1.

What are the key properties of 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole?

2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole has a molecular weight of 616.31 g/mol, XLogP of 10.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-chloro-3-[2-(3-ethyl-1,1-dimethyl-3a,4,5,9b-tetrahydrobenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole is sourced from PubChem (CID 123663325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).