methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

C30H35N5O5 — CID 10076109

About methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (PubChem CID 10076109) has the molecular formula C30H35N5O5 and a molecular weight of 545.64 g/mol. Its IUPAC name is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• PubChem CID: 10076109
• Molecular Formula: C30H35N5O5
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.26
• IUPAC Name: methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate
• SMILES: CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cccc[n+]2[O-])n1Cc1ccc(C(=O)OC)cc1
• InChI: InChI=1S/C30H35N5O5/c1-4-6-11-27-31-19-25(33(27)20-22-12-14-23(15-13-22)29(37)40-3)18-26-28(36)32(16-7-5-2)30(38)34(26)21-24-10-8-9-17-35(24)39/h8-10,12-15,17-19H,4-7,11,16,20-21H2,1-3H3/b26-18-
• InChIKey: METOVTOATLTHQU-ITYLOYPMSA-N
• XLogP: 4.30
• TPSA: 111.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The IUPAC name of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate (CID 10076109) is methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate.

What is the SMILES notation for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The canonical SMILES for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is CCCCc1ncc(/C=C2/C(=O)N(CCCC)C(=O)N2Cc2cccc[n+]2[O-])n1Cc1ccc(C(=O)OC)cc1.

What is the InChIKey of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

The InChIKey is METOVTOATLTHQU-ITYLOYPMSA-N. The full InChI is InChI=1S/C30H35N5O5/c1-4-6-11-27-31-19-25(33(27)20-22-12-14-23(15-13-22)29(37)40-3)18-26-28(36)32(16-7-5-2)30(38)34(26)21-24-10-8-9-17-35(24)39/h8-10,12-15,17-19H,4-7,11,16,20-21H2,1-3H3/b26-18-.

What are the key properties of methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate?

methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate has a molecular weight of 545.64 g/mol, XLogP of 4.30, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[2-butyl-5-[(Z)-[1-butyl-3-[(1-oxidopyridin-1-ium-2-yl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 10076109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).