2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate

C55H66ClN2O4+ — CID 54294234

About 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate

2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate (PubChem CID 54294234) has the molecular formula C55H66ClN2O4+ and a molecular weight of 854.60 g/mol. Its IUPAC name is 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate.

Molecular Properties

• Compound Name: 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate
• PubChem CID: 54294234
• Molecular Formula: C55H66ClN2O4+
• Molecular Weight: 854.60 g/mol
• Exact Mass: 853.47
• IUPAC Name: 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate
• SMILES: CCCCCCOCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCOC(=O)CCCCC(C)=O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C55H66ClN2O4/c1-7-8-9-16-36-61-37-34-57-46-30-26-40-19-11-13-23-44(40)51(46)54(3,4)48(57)32-28-42-21-17-22-43(53(42)56)29-33-49-55(5,6)52-45-24-14-12-20-41(45)27-31-47(52)58(49)35-38-62-50(60)25-15-10-18-39(2)59/h11-14,19-20,23-24,26-33H,7-10,15-18,21-22,25,34-38H2,1-6H3/q+1
• InChIKey: QCLZEAAXHXXYSJ-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.60
LogP ≤ 5	13.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate?

The IUPAC name of 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate (CID 54294234) is 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate.

What is the SMILES notation for 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate?

The canonical SMILES for 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate is CCCCCCOCC[N+]1=C(C=CC2=C(Cl)C(=CC=C3N(CCOC(=O)CCCCC(C)=O)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate?

The InChIKey is QCLZEAAXHXXYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H66ClN2O4/c1-7-8-9-16-36-61-37-34-57-46-30-26-40-19-11-13-23-44(40)51(46)54(3,4)48(57)32-28-42-21-17-22-43(53(42)56)29-33-49-55(5,6)52-45-24-14-12-20-41(45)27-31-47(52)58(49)35-38-62-50(60)25-15-10-18-39(2)59/h11-14,19-20,23-24,26-33H,7-10,15-18,21-22,25,34-38H2,1-6H3/q+1.

What are the key properties of 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate?

2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate has a molecular weight of 854.60 g/mol, XLogP of 13.50, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-chloro-3-[2-[3-(2-hexoxyethyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]ethyl 6-oxoheptanoate is sourced from PubChem (CID 54294234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).