[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate

C26H35N2O3+ — CID 10164137

IUPAC[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
SMILESCCCCN(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1
InChIInChI=1S/C26H35N2O3/c1-2-3-16-27(23-10-6-4-7-11-23)26(29)31-25-21-28(17-14-22(25)15-18-28)19-20-30-24-12-8-5-9-13-24/h4-13,22,25H,2-3,14-21H2,1H3/q+1/t22?,25-,28?/m0/s1
InChIKeyCXRIFSPGYWTKPW-OKBRVIPFSA-N
MW423.58 g/mol
LogP5.12
Rot. Bonds9

About [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate

[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (PubChem CID 10164137) has the molecular formula C26H35N2O3+ and a molecular weight of 423.58 g/mol. Its IUPAC name is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
PubChem CID10164137
Molecular FormulaC26H35N2O3+
Molecular Weight423.58 g/mol
Exact Mass423.26
IUPAC Name[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
SMILESCCCCN(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1
InChIInChI=1S/C26H35N2O3/c1-2-3-16-27(23-10-6-4-7-11-23)26(29)31-25-21-28(17-14-22(25)15-18-28)19-20-30-24-12-8-5-9-13-24/h4-13,22,25H,2-3,14-21H2,1H3/q+1/t22?,25-,28?/m0/s1
InChIKeyCXRIFSPGYWTKPW-OKBRVIPFSA-N
XLogP5.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The IUPAC name of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate (CID 10164137) is [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate.
What is the SMILES notation for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The canonical SMILES for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is CCCCN(C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)c1ccccc1.
What is the InChIKey of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
The InChIKey is CXRIFSPGYWTKPW-OKBRVIPFSA-N. The full InChI is InChI=1S/C26H35N2O3/c1-2-3-16-27(23-10-6-4-7-11-23)26(29)31-25-21-28(17-14-22(25)15-18-28)19-20-30-24-12-8-5-9-13-24/h4-13,22,25H,2-3,14-21H2,1H3/q+1/t22?,25-,28?/m0/s1.
What are the key properties of [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate?
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate has a molecular weight of 423.58 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate is sourced from PubChem (CID 10164137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).