N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide

C31H39N5O2+2 — CID 158146249

About N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide

N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide (PubChem CID 158146249) has the molecular formula C31H39N5O2+2 and a molecular weight of 513.69 g/mol. Its IUPAC name is N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide
• PubChem CID: 158146249
• Molecular Formula: C31H39N5O2+2
• Molecular Weight: 513.69 g/mol
• Exact Mass: 513.31
• IUPAC Name: N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide
• SMILES: CCc1ccc(C[n+]2ccn(CCCNC(=O)c3ccc(C(=O)CCCCn4cc[n+](C)c4)cc3)c2)cc1
• InChI: InChI=1S/C31H38N5O2/c1-3-26-8-10-27(11-9-26)23-36-22-21-35(25-36)18-6-16-32-31(38)29-14-12-28(13-15-29)30(37)7-4-5-17-34-20-19-33(2)24-34/h8-15,19-22,24-25H,3-7,16-18,23H2,1-2H3/q+1/p+1
• InChIKey: NIYANWDADAUUQF-UHFFFAOYSA-O
• XLogP: 3.89
• TPSA: 63.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.69
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide?

The IUPAC name of N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide (CID 158146249) is N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide.

What is the SMILES notation for N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide?

The canonical SMILES for N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide is CCc1ccc(C[n+]2ccn(CCCNC(=O)c3ccc(C(=O)CCCCn4cc[n+](C)c4)cc3)c2)cc1.

What is the InChIKey of N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide?

The InChIKey is NIYANWDADAUUQF-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H38N5O2/c1-3-26-8-10-27(11-9-26)23-36-22-21-35(25-36)18-6-16-32-31(38)29-14-12-28(13-15-29)30(37)7-4-5-17-34-20-19-33(2)24-34/h8-15,19-22,24-25H,3-7,16-18,23H2,1-2H3/q+1/p+1.

What are the key properties of N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide?

N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide has a molecular weight of 513.69 g/mol, XLogP of 3.89, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(4-ethylphenyl)methyl]imidazol-3-ium-1-yl]propyl]-4-[5-(3-methylimidazol-3-ium-1-yl)pentanoyl]benzamide is sourced from PubChem (CID 158146249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).