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

C25H41N2O2+ — CID 150822716

IUPAC[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate
SMILESCCCCCCC[N+]12CCC(CC1)C[C@H]2OC(=O)N(CCCC)c1ccccc1
InChIInChI=1S/C25H41N2O2/c1-3-5-7-8-12-18-27-19-15-22(16-20-27)21-24(27)29-25(28)26(17-6-4-2)23-13-10-9-11-14-23/h9-11,13-14,22,24H,3-8,12,15-21H2,1-2H3/q+1/t22?,24-,27?/m1/s1
InChIKeyKKGYEMWHVFYGSH-AFCFIKFXSA-N
MW401.62 g/mol
LogP6.36
Rot. Bonds11

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

[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate (PubChem CID 150822716) has the molecular formula C25H41N2O2+ and a molecular weight of 401.62 g/mol. Its IUPAC name is [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate.

Molecular Properties

Compound Name[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate
PubChem CID150822716
Molecular FormulaC25H41N2O2+
Molecular Weight401.62 g/mol
Exact Mass401.32
IUPAC Name[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate
SMILESCCCCCCC[N+]12CCC(CC1)C[C@H]2OC(=O)N(CCCC)c1ccccc1
InChIInChI=1S/C25H41N2O2/c1-3-5-7-8-12-18-27-19-15-22(16-20-27)21-24(27)29-25(28)26(17-6-4-2)23-13-10-9-11-14-23/h9-11,13-14,22,24H,3-8,12,15-21H2,1-2H3/q+1/t22?,24-,27?/m1/s1
InChIKeyKKGYEMWHVFYGSH-AFCFIKFXSA-N
XLogP6.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.62
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate with MolForge

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

Launch Full Analysis

Related Compounds

[1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate
CID 90708881
[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] N-pent-4-enyl-N-phenylcarbamate
CID 10279886
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
CID 18456758
[(3R)-1-[2-(2-methoxyethoxy)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
CID 18456753
[(3R)-1-[3-(3-hydroxyphenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate
CID 10119377
tert-butyl N-hexyl-N-phenylcarbamate
CID 135064745
tert-butyl N-octadecyl-N-phenylcarbamate
CID 174455229
octyl(phenyl)carbamic acid
CID 54301990
N-hexyl-N-phenylacetamide
CID 13217997
[(2S)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
CID 157187766
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
[(2R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-2-yl] 9,10-dihydroanthracene-9-carboxylate bromide
CID 159400750

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate?
The IUPAC name of [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate (CID 150822716) is [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate.
What is the SMILES notation for [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate?
The canonical SMILES for [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate is CCCCCCC[N+]12CCC(CC1)C[C@H]2OC(=O)N(CCCC)c1ccccc1.
What is the InChIKey of [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate?
The InChIKey is KKGYEMWHVFYGSH-AFCFIKFXSA-N. The full InChI is InChI=1S/C25H41N2O2/c1-3-5-7-8-12-18-27-19-15-22(16-20-27)21-24(27)29-25(28)26(17-6-4-2)23-13-10-9-11-14-23/h9-11,13-14,22,24H,3-8,12,15-21H2,1-2H3/q+1/t22?,24-,27?/m1/s1.
What are the key properties of [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate?
[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate has a molecular weight of 401.62 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate is sourced from PubChem (CID 150822716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).