[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide

C30H35BrN2O2 — CID 10208896

IUPAC[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide
SMILESO=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H35N2O2.BrH/c33-30(31(28-16-8-3-9-17-28)23-26-13-6-2-7-14-26)34-29-24-32(21-18-27(29)19-22-32)20-10-15-25-11-4-1-5-12-25;/h1-9,11-14,16-17,27,29H,10,15,18-24H2;1H/q+1;/p-1/t27?,29-,32?;/m0./s1
InChIKeyPNWQOMABRMWDMF-LVKSKBLHSA-M
MW535.53 g/mol
LogP3.08
Rot. Bonds8

About [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide

[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide (PubChem CID 10208896) has the molecular formula C30H35BrN2O2 and a molecular weight of 535.53 g/mol. Its IUPAC name is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide.

Molecular Properties

Compound Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide
PubChem CID10208896
Molecular FormulaC30H35BrN2O2
Molecular Weight535.53 g/mol
Exact Mass534.19
IUPAC Name[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide
SMILESO=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C30H35N2O2.BrH/c33-30(31(28-16-8-3-9-17-28)23-26-13-6-2-7-14-26)34-29-24-32(21-18-27(29)19-22-32)20-10-15-25-11-4-1-5-12-25;/h1-9,11-14,16-17,27,29H,10,15,18-24H2;1H/q+1;/p-1/t27?,29-,32?;/m0./s1
InChIKeyPNWQOMABRMWDMF-LVKSKBLHSA-M
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 25147683
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(R)-quinuclidin-3-yl phenethyl(phenyl)carbamate
CID 10132599
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-butyl-N-phenylcarbamate bromide
CID 10300660
(R)-quinuclidin-3-yl m-tolyl(2,4,5-trifluorobenzyl)carbamate
CID 54583840
(3R)-1-(3-Phenylpropyl)-3-[m-tolyl-(2,4,5-trifluorobenzyl)carbamoyloxy]-1-azoniabicyclo[2.2.2]octane Bromide
CID 54586744
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(4-fluoro-2-phenylphenyl)carbamate
CID 155157200
1-azabicyclo[2.2.2]oct-3-yl N-(3-methylphenyl)carbamate
CID 2738289
N-phenylquinuclidin-3-yloxycarboxamide
CID 3945131
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylphenyl)carbamate
CID 10567858
(R)-quinuclidin-3-yl butyl(phenyl)carbamate
CID 9857572

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The IUPAC name of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide (CID 10208896) is [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide.
What is the SMILES notation for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The canonical SMILES for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide is O=C(O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)N(Cc1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
The InChIKey is PNWQOMABRMWDMF-LVKSKBLHSA-M. The full InChI is InChI=1S/C30H35N2O2.BrH/c33-30(31(28-16-8-3-9-17-28)23-26-13-6-2-7-14-26)34-29-24-32(21-18-27(29)19-22-32)20-10-15-25-11-4-1-5-12-25;/h1-9,11-14,16-17,27,29H,10,15,18-24H2;1H/q+1;/p-1/t27?,29-,32?;/m0./s1.
What are the key properties of [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide?
[(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide has a molecular weight of 535.53 g/mol, XLogP of 3.08, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(3-phenylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-benzyl-N-phenylcarbamate bromide is sourced from PubChem (CID 10208896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).