2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium

C41H44ClN2+ — CID 139394919

About 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium (PubChem CID 139394919) 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-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-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-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• PubChem CID: 139394919
• Molecular Formula: C41H44ClN2+
• Molecular Weight: 600.27 g/mol
• Exact Mass: 599.32
• IUPAC Name: 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium
• SMILES: C/C1=C\C=c2\cccc\c2=C/C(C)(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)N1C
• InChI: InChI=1S/C41H44ClN2/c1-28-19-20-29-13-8-9-15-33(29)27-40(2,3)36(43(28)6)25-22-31-16-12-17-32(39(31)42)23-26-37-41(4,5)38-34-18-11-10-14-30(34)21-24-35(38)44(37)7/h8-11,13-15,18-27H,12,16-17H2,1-7H3/q+1/b28-19+,29-20-,33-27+
• InChIKey: LDFSQUHUBWZYCU-NAEIBZDRSA-N
• XLogP: 9.03
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.27
LogP ≤ 5	9.03
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-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-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-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium (CID 139394919) is 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-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-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-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-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium is C/C1=C\C=c2\cccc\c2=C/C(C)(C)/C(=C\C=C2/CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)N1C.

What is the InChIKey of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

The InChIKey is LDFSQUHUBWZYCU-NAEIBZDRSA-N. The full InChI is InChI=1S/C41H44ClN2/c1-28-19-20-29-13-8-9-15-33(29)27-40(2,3)36(43(28)6)25-22-31-16-12-17-32(39(31)42)23-26-37-41(4,5)38-34-18-11-10-14-30(34)21-24-35(38)44(37)7/h8-11,13-15,18-27H,12,16-17H2,1-7H3/q+1/b28-19+,29-20-,33-27+.

What are the key properties of 2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium?

2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-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 9.03, 3 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-[(1E,5E,7Z)-2,2,4,5-tetramethyl-4-benzazonin-3-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1,3-trimethylbenzo[e]indol-3-ium is sourced from PubChem (CID 139394919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).