[5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium

C27H25Br2ClIN2O2+ — CID 163555085

About [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium

[5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium (PubChem CID 163555085) has the molecular formula C27H25Br2ClIN2O2+ and a molecular weight of 731.67 g/mol. Its IUPAC name is [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium.

Molecular Properties

• Compound Name: [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium
• PubChem CID: 163555085
• Molecular Formula: C27H25Br2ClIN2O2+
• Molecular Weight: 731.67 g/mol
• Exact Mass: 728.90
• IUPAC Name: [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium
• SMILES: O=C(CC1=CC=IC([OH2+])C=C1)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C27H24Br2ClIN2O2/c28-20-12-19-3-2-18-13-21(30)14-22(29)25(18)26(27(19)32-15-20)17-6-9-33(10-7-17)24(35)11-16-1-4-23(34)31-8-5-16/h1-5,8,12-15,17,23,26,34H,6-7,9-11H2/p+1
• InChIKey: FMIIYKOJAFVTFE-UHFFFAOYSA-O
• XLogP: 6.82
• TPSA: 56.10 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.67
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium?

The IUPAC name of [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium (CID 163555085) is [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium.

What is the SMILES notation for [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium?

The canonical SMILES for [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium is O=C(CC1=CC=IC([OH2+])C=C1)N1CCC(C2c3ncc(Br)cc3C=Cc3cc(Cl)cc(Br)c32)CC1.

What is the InChIKey of [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium?

The InChIKey is FMIIYKOJAFVTFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24Br2ClIN2O2/c28-20-12-19-3-2-18-13-21(30)14-22(29)25(18)26(27(19)32-15-20)17-6-9-33(10-7-17)24(35)11-16-1-4-23(34)31-8-5-16/h1-5,8,12-15,17,23,26,34H,6-7,9-11H2/p+1.

What are the key properties of [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium?

[5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium has a molecular weight of 731.67 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[4-(6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperidin-1-yl]-2-oxoethyl]-1λ3-iodacyclohepta-3,5,7-trien-2-yl]oxidanium is sourced from PubChem (CID 163555085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).