sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate

C32H37Br2ClN3NaO4 — CID 23670459

About sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate

sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate (PubChem CID 23670459) has the molecular formula C32H37Br2ClN3NaO4 and a molecular weight of 745.92 g/mol. Its IUPAC name is sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate.

Molecular Properties

• Compound Name: sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate
• PubChem CID: 23670459
• Molecular Formula: C32H37Br2ClN3NaO4
• Molecular Weight: 745.92 g/mol
• Exact Mass: 743.07
• IUPAC Name: sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate
• SMILES: O=C([O-])CCCCC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.[Na+]
• InChI: InChI=1S/C32H38Br2ClN3O4.Na/c33-24-16-23-6-5-22-17-25(35)18-26(34)30(22)31(32(23)36-19-24)21-9-13-38(14-10-21)28(40)15-20-7-11-37(12-8-20)27(39)3-1-2-4-29(41)42;/h16-21,31H,1-15H2,(H,41,42);/q;+1/p-1/t31-;/m1./s1
• InChIKey: RIUJUWLTCKEBOD-JSSVAETHSA-M
• XLogP: 2.67
• TPSA: 93.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.92
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate?

The IUPAC name of sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate (CID 23670459) is sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate.

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

The canonical SMILES for sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate is O=C([O-])CCCCC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1.[Na+].

What is the InChIKey of sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate?

The InChIKey is RIUJUWLTCKEBOD-JSSVAETHSA-M. The full InChI is InChI=1S/C32H38Br2ClN3O4.Na/c33-24-16-23-6-5-22-17-25(35)18-26(34)30(22)31(32(23)36-19-24)21-9-13-38(14-10-21)28(40)15-20-7-11-37(12-8-20)27(39)3-1-2-4-29(41)42;/h16-21,31H,1-15H2,(H,41,42);/q;+1/p-1/t31-;/m1./s1.

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

sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate has a molecular weight of 745.92 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 6-[4-[2-[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]-6-oxohexanoate is sourced from PubChem (CID 23670459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).