4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

C27H32Br2ClN4O3+ — CID 20592491

About 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide

4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (PubChem CID 20592491) has the molecular formula C27H32Br2ClN4O3+ and a molecular weight of 655.84 g/mol. Its IUPAC name is 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• PubChem CID: 20592491
• Molecular Formula: C27H32Br2ClN4O3+
• Molecular Weight: 655.84 g/mol
• Exact Mass: 653.05
• IUPAC Name: 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide
• SMILES: NC(=O)N1CCC(CC(=O)N2CCC(C3c4c(Br)cc(Cl)cc4CCc4cc(Br)c[n+](O)c43)CC2)CC1
• InChI: InChI=1S/C27H31Br2ClN4O3/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)34(37)15-20)17-5-9-32(10-6-17)23(35)11-16-3-7-33(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2-,31,36,37)/p+1
• InChIKey: KNSCTAPNUKFUIG-UHFFFAOYSA-O
• XLogP: 5.04
• TPSA: 90.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.84
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The IUPAC name of 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide (CID 20592491) is 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide.

What is the SMILES notation for 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The canonical SMILES for 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is NC(=O)N1CCC(CC(=O)N2CCC(C3c4c(Br)cc(Cl)cc4CCc4cc(Br)c[n+](O)c43)CC2)CC1.

What is the InChIKey of 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

The InChIKey is KNSCTAPNUKFUIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31Br2ClN4O3/c28-20-12-19-2-1-18-13-21(30)14-22(29)24(18)25(26(19)34(37)15-20)17-5-9-32(10-6-17)23(35)11-16-3-7-33(8-4-16)27(31)36/h12-17,25H,1-11H2,(H2-,31,36,37)/p+1.

What are the key properties of 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide?

4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide has a molecular weight of 655.84 g/mol, XLogP of 5.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(6,15-dibromo-13-chloro-4-hydroxy-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperidin-1-yl]-2-oxoethyl]piperidine-1-carboxamide is sourced from PubChem (CID 20592491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).