7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate

C28H39N2O2+ — CID 90711320

IUPAC7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate
SMILESO=C(OCCCCCCC[N+]12CCC(CC1)CC2)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H39N2O2/c31-28(29(27-14-8-5-9-15-27)24-26-12-6-4-7-13-26)32-23-11-3-1-2-10-19-30-20-16-25(17-21-30)18-22-30/h4-9,12-15,25H,1-3,10-11,16-24H2/q+1
InChIKeyJANZSEGWVMEZFN-UHFFFAOYSA-N
MW435.63 g/mol
LogP6.41
Rot. Bonds11

About 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate

7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate (PubChem CID 90711320) has the molecular formula C28H39N2O2+ and a molecular weight of 435.63 g/mol. Its IUPAC name is 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate.

Molecular Properties

Compound Name7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate
PubChem CID90711320
Molecular FormulaC28H39N2O2+
Molecular Weight435.63 g/mol
Exact Mass435.30
IUPAC Name7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate
SMILESO=C(OCCCCCCC[N+]12CCC(CC1)CC2)N(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C28H39N2O2/c31-28(29(27-14-8-5-9-15-27)24-26-12-6-4-7-13-26)32-23-11-3-1-2-10-19-30-20-16-25(17-21-30)18-22-30/h4-9,12-15,25H,1-3,10-11,16-24H2/q+1
InChIKeyJANZSEGWVMEZFN-UHFFFAOYSA-N
XLogP6.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.63
LogP ≤ 56.41
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'}

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Related Compounds

[(3R)-1-(2-hydroxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate
CID 18456722
[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl N-benzyl-N-phenylcarbamate
CID 69443126
hexyl N-[(N-hexoxycarbonylanilino)methyl]-N-phenylcarbamate
CID 91468455
[1-(4-methylpent-3-enyl)-1-azoniabicyclo[2.2.2]octan-2-yl] N-benzyl-N-phenylcarbamate
CID 90708881
2-(2-aminoethoxy)-N-benzyl-N-phenylacetamide
CID 79480179
[(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
[(3R)-1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-phenyl-N-(thiophen-3-ylmethyl)carbamate bromide
CID 10165876
[(2R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-2-yl] N-butyl-N-phenylcarbamate
CID 150822716
2-[4-[[N-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]anilino]methyl]phenyl]acetic acid
CID 134247000
[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[(5-bromothiophen-2-yl)methyl]-N-phenylcarbamate
CID 69277352

Frequently Asked Questions

What is the IUPAC name of 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate?
The IUPAC name of 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate (CID 90711320) is 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate.
What is the SMILES notation for 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate?
The canonical SMILES for 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate is O=C(OCCCCCCC[N+]12CCC(CC1)CC2)N(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate?
The InChIKey is JANZSEGWVMEZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N2O2/c31-28(29(27-14-8-5-9-15-27)24-26-12-6-4-7-13-26)32-23-11-3-1-2-10-19-30-20-16-25(17-21-30)18-22-30/h4-9,12-15,25H,1-3,10-11,16-24H2/q+1.
What are the key properties of 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate?
7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate has a molecular weight of 435.63 g/mol, XLogP of 6.41, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-azoniabicyclo[2.2.2]octan-1-yl)heptyl N-benzyl-N-phenylcarbamate is sourced from PubChem (CID 90711320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).