(1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate

C31H32BrClN7O4+ — CID 18722379

About (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate

(1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate (PubChem CID 18722379) has the molecular formula C31H32BrClN7O4+ and a molecular weight of 682.00 g/mol. Its IUPAC name is (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 18722379
• Molecular Formula: C31H32BrClN7O4+
• Molecular Weight: 682.00 g/mol
• Exact Mass: 680.14
• IUPAC Name: (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate
• SMILES: O=C(NCCCn1ccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Oc1cc[n+](O)cc1
• InChI: InChI=1S/C31H31BrClN7O4/c32-23-16-22-3-2-21-17-24(33)4-5-26(21)29(28(22)36-18-23)38-14-15-40(31(42)44-25-6-11-39(43)12-7-25)27(19-38)30(41)35-8-1-10-37-13-9-34-20-37/h4-7,9,11-13,16-18,20,27,29H,1-3,8,10,14-15,19H2,(H-,35,41,43)/p+1
• InChIKey: CIAGFHFAUCGQMN-UHFFFAOYSA-O
• XLogP: 3.80
• TPSA: 116.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.00
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate (CID 18722379) is (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate is O=C(NCCCn1ccnc1)C1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Oc1cc[n+](O)cc1.

What is the InChIKey of (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is CIAGFHFAUCGQMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H31BrClN7O4/c32-23-16-22-3-2-21-17-24(33)4-5-26(21)29(28(22)36-18-23)38-14-15-40(31(42)44-25-6-11-39(43)12-7-25)27(19-38)30(41)35-8-1-10-37-13-9-34-20-37/h4-7,9,11-13,16-18,20,27,29H,1-3,8,10,14-15,19H2,(H-,35,41,43)/p+1.

What are the key properties of (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate?

(1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 682.00 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-hydroxypyridin-1-ium-4-yl) 4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-(3-imidazol-1-ylpropylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 18722379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).