1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate

C25H25N5O10 — CID 87401277

About 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate

1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate (PubChem CID 87401277) has the molecular formula C25H25N5O10 and a molecular weight of 555.50 g/mol. Its IUPAC name is 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
• PubChem CID: 87401277
• Molecular Formula: C25H25N5O10
• Molecular Weight: 555.50 g/mol
• Exact Mass: 555.16
• IUPAC Name: 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate
• SMILES: CN(CCC1=NC=C[N+]1(C(=O)[O-])c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H25N5O10/c1-25(2,3)40-23(32)27(4)11-9-21-26-10-12-30(21,24(33)34)19-5-7-20(8-6-19)39-22(31)16-13-17(28(35)36)15-18(14-16)29(37)38/h5-8,10,12-15H,9,11H2,1-4H3
• InChIKey: ZTDOZLYCYQLTTR-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 194.61 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?

The IUPAC name of 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate (CID 87401277) is 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate.

What is the SMILES notation for 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?

The canonical SMILES for 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate is CN(CCC1=NC=C[N+]1(C(=O)[O-])c1ccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)cc1)C(=O)OC(C)(C)C.

What is the InChIKey of 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?

The InChIKey is ZTDOZLYCYQLTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O10/c1-25(2,3)40-23(32)27(4)11-9-21-26-10-12-30(21,24(33)34)19-5-7-20(8-6-19)39-22(31)16-13-17(28(35)36)15-18(14-16)29(37)38/h5-8,10,12-15H,9,11H2,1-4H3.

What are the key properties of 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate?

1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate has a molecular weight of 555.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,5-dinitrobenzoyl)oxyphenyl]-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]imidazol-1-ium-1-carboxylate is sourced from PubChem (CID 87401277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).