2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid

C29H31IN2O4 — CID 11957605

IUPAC2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid
SMILESIc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C27H29IN2.C2H2O4/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27,29H,15-19H2;(H,3,4)(H,5,6)
InChIKeyVHLWXEPQCNQPNC-UHFFFAOYSA-N
MW598.48 g/mol
LogP4.83
Rot. Bonds6

About 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid

2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid (PubChem CID 11957605) has the molecular formula C29H31IN2O4 and a molecular weight of 598.48 g/mol. Its IUPAC name is 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid.

Molecular Properties

Compound Name2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid
PubChem CID11957605
Molecular FormulaC29H31IN2O4
Molecular Weight598.48 g/mol
Exact Mass598.13
IUPAC Name2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid
SMILESIc1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C27H29IN2.C2H2O4/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27,29H,15-19H2;(H,3,4)(H,5,6)
InChIKeyVHLWXEPQCNQPNC-UHFFFAOYSA-N
XLogP4.83
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.48
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid?
The IUPAC name of 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid (CID 11957605) is 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid.
What is the SMILES notation for 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid?
The canonical SMILES for 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid is Ic1ccccc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid?
The InChIKey is VHLWXEPQCNQPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN2.C2H2O4/c28-24-14-8-7-13-23(24)19-29-26-22-15-17-30(18-16-22)27(26)25(20-9-3-1-4-10-20)21-11-5-2-6-12-21;3-1(4)2(5)6/h1-14,22,25-27,29H,15-19H2;(H,3,4)(H,5,6).
What are the key properties of 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid?
2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid has a molecular weight of 598.48 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(2-iodophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine;oxalic acid is sourced from PubChem (CID 11957605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).