methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate

C52H61N2O4+ — CID 174059300

About methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate

methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate (PubChem CID 174059300) has the molecular formula C52H61N2O4+ and a molecular weight of 778.07 g/mol. Its IUPAC name is methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate
• PubChem CID: 174059300
• Molecular Formula: C52H61N2O4+
• Molecular Weight: 778.07 g/mol
• Exact Mass: 777.46
• IUPAC Name: methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate
• SMILES: COC(=O)CCCCCN1/C(=C/C=C2C=C(/C=C/C3=[N+](CCCCCC(=O)OC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C52H61N2O4/c1-51(2)45(53(34-15-7-9-24-47(55)57-5)43-30-28-39-20-11-13-22-41(39)49(43)51)32-26-37-18-17-19-38(36-37)27-33-46-52(3,4)50-42-23-14-12-21-40(42)29-31-44(50)54(46)35-16-8-10-25-48(56)58-6/h11-14,20-23,26-33,36H,7-10,15-19,24-25,34-35H2,1-6H3/q+1
• InChIKey: IOGVHPNGPXVOLQ-UHFFFAOYSA-N
• XLogP: 12.11
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.07
LogP ≤ 5	12.11
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 methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate?

The IUPAC name of methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate (CID 174059300) is methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate.

What is the SMILES notation for methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate?

The canonical SMILES for methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate is COC(=O)CCCCCN1/C(=C/C=C2C=C(/C=C/C3=[N+](CCCCCC(=O)OC)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate?

The InChIKey is IOGVHPNGPXVOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H61N2O4/c1-51(2)45(53(34-15-7-9-24-47(55)57-5)43-30-28-39-20-11-13-22-41(39)49(43)51)32-26-37-18-17-19-38(36-37)27-33-46-52(3,4)50-42-23-14-12-21-40(42)29-31-44(50)54(46)35-16-8-10-25-48(56)58-6/h11-14,20-23,26-33,36H,7-10,15-19,24-25,34-35H2,1-6H3/q+1.

What are the key properties of methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate?

methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate has a molecular weight of 778.07 g/mol, XLogP of 12.11, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[(2E)-2-[2-[3-[(E)-2-[3-(6-methoxy-6-oxohexyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]hexanoate is sourced from PubChem (CID 174059300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).