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

C33H43N3O6 — CID 67439937

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

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate (PubChem CID 67439937) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 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-carboxylate.

Molecular Properties

• Compound Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
• PubChem CID: 67439937
• Molecular Formula: C33H43N3O6
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.32
• IUPAC Name: 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate
• 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
• InChIKey: VPHGCMQUNMMCOV-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 108.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.72
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-carboxylate?

The IUPAC name of 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate (CID 67439937) is 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate.

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-carboxylate?

The canonical SMILES for 2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate 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-carboxylate?

The InChIKey is VPHGCMQUNMMCOV-UHFFFAOYSA-N. 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.

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-carboxylate?

2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-1-[4-(4-octylbenzoyl)oxyphenyl]imidazol-1-ium-1-carboxylate has a molecular weight of 577.72 g/mol, XLogP of 6.60, 13 rotatable bonds, 0 hydrogen bond donors, and 7 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-carboxylate is sourced from PubChem (CID 67439937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).