2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid

C33H44N3O6+ — CID 67439938

About 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid (PubChem CID 67439938) has the molecular formula C33H44N3O6+ and a molecular weight of 578.73 g/mol. Its IUPAC name is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid
• PubChem CID: 67439938
• Molecular Formula: C33H44N3O6+
• Molecular Weight: 578.73 g/mol
• Exact Mass: 578.32
• IUPAC Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid
• SMILES: CCCCCCCCc1ccc(C(=O)Oc2ccc([N+]3(C(=O)O)C=CN=C3CCN(C)C(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C33H43N3O6/c1-6-7-8-9-10-11-12-25-13-15-26(16-14-25)30(37)41-28-19-17-27(18-20-28)36(32(39)40)24-22-34-29(36)21-23-35(5)31(38)42-33(2,3)4/h13-20,22,24H,6-12,21,23H2,1-5H3/p+1
• InChIKey: VPHGCMQUNMMCOV-UHFFFAOYSA-O
• XLogP: 7.93
• TPSA: 105.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.73
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid?

The IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid (CID 67439938) is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid.

What is the SMILES notation for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid?

The canonical SMILES for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid is CCCCCCCCc1ccc(C(=O)Oc2ccc([N+]3(C(=O)O)C=CN=C3CCN(C)C(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid?

The InChIKey is VPHGCMQUNMMCOV-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H43N3O6/c1-6-7-8-9-10-11-12-25-13-15-26(16-14-25)30(37)41-28-19-17-27(18-20-28)36(32(39)40)24-22-34-29(36)21-23-35(5)31(38)42-33(2,3)4/h13-20,22,24H,6-12,21,23H2,1-5H3/p+1.

What are the key properties of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid?

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid has a molecular weight of 578.73 g/mol, XLogP of 7.93, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylic acid is sourced from PubChem (CID 67439938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).