N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

C48H25N2O+ — CID 135984666

About N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide

N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (PubChem CID 135984666) has the molecular formula C48H25N2O+ and a molecular weight of 645.74 g/mol. Its IUPAC name is N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
• PubChem CID: 135984666
• Molecular Formula: C48H25N2O+
• Molecular Weight: 645.74 g/mol
• Exact Mass: 645.20
• IUPAC Name: N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
• SMILES: C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/N(C(C)=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C48H25N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-40-50-45-38-37-42-32-27-28-35-44(42)47(45)48(3,4)46(50)36-29-31-39-49(41(2)51)43-33-25-24-26-34-43/h1,24-29,31-39H,2-4H3/q+1
• InChIKey: ONSUNWWTWHOWSM-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 23.32 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.74
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?

The IUPAC name of N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide (CID 135984666) is N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide.

What is the SMILES notation for N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?

The canonical SMILES for N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1=C(/C=C/C=C/N(C(C)=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?

The InChIKey is ONSUNWWTWHOWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25N2O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-30-40-50-45-38-37-42-32-27-28-35-44(42)47(45)48(3,4)46(50)36-29-31-39-49(41(2)51)43-33-25-24-26-34-43/h1,24-29,31-39H,2-4H3/q+1.

What are the key properties of N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide?

N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide has a molecular weight of 645.74 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3E)-4-(3-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide is sourced from PubChem (CID 135984666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).