[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium

C32H39N2O3+ — CID 58580040

IUPAC[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
SMILESC[N+](C)(CCCOc1ccccc1)C1C2CCC1C(NC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C32H38N2O3/c1-34(2,21-12-22-37-27-17-10-5-11-18-27)30-24-19-20-28(30)29(23-24)33-31(35)32(36,25-13-6-3-7-14-25)26-15-8-4-9-16-26/h3-11,13-18,24,28-30,36H,12,19-23H2,1-2H3/p+1
InChIKeyNODDNIHKDXMRMN-UHFFFAOYSA-O
MW499.68 g/mol
LogP4.75
Rot. Bonds10

About [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium

[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium (PubChem CID 58580040) has the molecular formula C32H39N2O3+ and a molecular weight of 499.68 g/mol. Its IUPAC name is [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium.

Molecular Properties

Compound Name[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
PubChem CID58580040
Molecular FormulaC32H39N2O3+
Molecular Weight499.68 g/mol
Exact Mass499.30
IUPAC Name[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
SMILESC[N+](C)(CCCOc1ccccc1)C1C2CCC1C(NC(=O)C(O)(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C32H38N2O3/c1-34(2,21-12-22-37-27-17-10-5-11-18-27)30-24-19-20-28(30)29(23-24)33-31(35)32(36,25-13-6-3-7-14-25)26-15-8-4-9-16-26/h3-11,13-18,24,28-30,36H,12,19-23H2,1-2H3/p+1
InChIKeyNODDNIHKDXMRMN-UHFFFAOYSA-O
XLogP4.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium?
The IUPAC name of [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium (CID 58580040) is [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium.
What is the SMILES notation for [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium?
The canonical SMILES for [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium is C[N+](C)(CCCOc1ccccc1)C1C2CCC1C(NC(=O)C(O)(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium?
The InChIKey is NODDNIHKDXMRMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H38N2O3/c1-34(2,21-12-22-37-27-17-10-5-11-18-27)30-24-19-20-28(30)29(23-24)33-31(35)32(36,25-13-6-3-7-14-25)26-15-8-4-9-16-26/h3-11,13-18,24,28-30,36H,12,19-23H2,1-2H3/p+1.
What are the key properties of [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium?
[2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium has a molecular weight of 499.68 g/mol, XLogP of 4.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-hydroxy-2,2-diphenylacetyl)amino]-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium is sourced from PubChem (CID 58580040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).