[1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate

C27H35N2O2+ — CID 90708881

IUPAC[1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate
SMILESCC(C)=CCC[N+]12CCC(CC1)CC2OC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H35N2O2/c1-22(2)10-9-17-29-18-15-23(16-19-29)20-26(29)31-27(30)28(25-13-7-4-8-14-25)21-24-11-5-3-6-12-24/h3-8,10-14,23,26H,9,15-21H2,1-2H3/q+1
InChIKeyPMHAKWPGGMAQOD-UHFFFAOYSA-N
MW419.59 g/mol
LogP6.14
Rot. Bonds7

About [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate

[1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate (PubChem CID 90708881) has the molecular formula C27H35N2O2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate.

Molecular Properties

Compound Name[1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate
PubChem CID90708881
Molecular FormulaC27H35N2O2+
Molecular Weight419.59 g/mol
Exact Mass419.27
IUPAC Name[1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate
SMILESCC(C)=CCC[N+]12CCC(CC1)CC2OC(=O)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C27H35N2O2/c1-22(2)10-9-17-29-18-15-23(16-19-29)20-26(29)31-27(30)28(25-13-7-4-8-14-25)21-24-11-5-3-6-12-24/h3-8,10-14,23,26H,9,15-21H2,1-2H3/q+1
InChIKeyPMHAKWPGGMAQOD-UHFFFAOYSA-N
XLogP6.14
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate
CID 150822716
[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
CID 18456722
7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate
CID 90711320
[(3R)-1-[2-(3-methoxyphenyl)ethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-phenylcarbamate bromide
CID 160870458
1-benzyl-3-[(E)-2-cyclopentylprop-1-enyl]-1-phenylurea
CID 108914017
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-benzyl-N-phenylcarbamate
CID 69443126
N-benzyl-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-phenylacetamide
CID 111123187
N-benzyl-N-phenylbicyclo[2.2.1]heptane-2-carboxamide
CID 75853875
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-[(2,4,5-trifluorophenyl)methyl]carbamate
CID 11721270
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate bromide
CID 159095905
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(4-fluorophenyl)methyl]-N-(3-methylphenyl)carbamate bromide
CID 157226460
2-(4-acetylpiperazin-1-yl)-N-benzyl-2-oxo-N-phenylacetamide
CID 108508402

Frequently Asked Questions

What is the IUPAC name of [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate?
The IUPAC name of [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate (CID 90708881) is [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate.
What is the SMILES notation for [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate?
The canonical SMILES for [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate is CC(C)=CCC[N+]12CCC(CC1)CC2OC(=O)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate?
The InChIKey is PMHAKWPGGMAQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O2/c1-22(2)10-9-17-29-18-15-23(16-19-29)20-26(29)31-27(30)28(25-13-7-4-8-14-25)21-24-11-5-3-6-12-24/h3-8,10-14,23,26H,9,15-21H2,1-2H3/q+1.
What are the key properties of [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate?
[1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate has a molecular weight of 419.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate is sourced from PubChem (CID 90708881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).