ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium

C45H52N3+ — CID 161393138

About ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium

ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium (PubChem CID 161393138) has the molecular formula C45H52N3+ and a molecular weight of 634.93 g/mol. Its IUPAC name is ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium.

Molecular Properties

• Compound Name: ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium
• PubChem CID: 161393138
• Molecular Formula: C45H52N3+
• Molecular Weight: 634.93 g/mol
• Exact Mass: 634.42
• IUPAC Name: ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium
• SMILES: CCN1C(=CC=C2CCCC(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)/C2=[N+](\C)CC)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C45H52N3/c1-9-46(8)43-33(25-29-39-44(4,5)41-35-21-14-12-17-31(35)23-27-37(41)47(39)10-2)19-16-20-34(43)26-30-40-45(6,7)42-36-22-15-13-18-32(36)24-28-38(42)48(40)11-3/h12-15,17-18,21-30H,9-11,16,19-20H2,1-8H3/q+1
• InChIKey: NXONUKXILIYGFI-UHFFFAOYSA-N
• XLogP: 10.84
• TPSA: 9.49 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.93
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium?

The IUPAC name of ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium (CID 161393138) is ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium.

What is the SMILES notation for ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium?

The canonical SMILES for ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium is CCN1C(=CC=C2CCCC(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)/C2=[N+](\C)CC)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium?

The InChIKey is NXONUKXILIYGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N3/c1-9-46(8)43-33(25-29-39-44(4,5)41-35-21-14-12-17-31(35)23-27-37(41)47(39)10-2)19-16-20-34(43)26-30-40-45(6,7)42-36-22-15-13-18-32(36)24-28-38(42)48(40)11-3/h12-15,17-18,21-30H,9-11,16,19-20H2,1-8H3/q+1.

What are the key properties of ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium?

ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium has a molecular weight of 634.93 g/mol, XLogP of 10.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[(2E)-2-[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]-6-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclohexylidene]-methylazanium is sourced from PubChem (CID 161393138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).