[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate

C28H32ClN2O3S+ — CID 143733015

IUPAC[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate
SMILESO=C(Nc1ccsc1-c1cccc(Cl)c1)OC12CC[N+](CCCCOc3ccccc3)(CC1)CC2
InChIInChI=1S/C28H31ClN2O3S/c29-23-8-6-7-22(21-23)26-25(11-20-35-26)30-27(32)34-28-12-16-31(17-13-28,18-14-28)15-4-5-19-33-24-9-2-1-3-10-24/h1-3,6-11,20-21H,4-5,12-19H2/p+1
InChIKeyCJCCXSMQYHDQNB-UHFFFAOYSA-O
MW512.10 g/mol
LogP7.23
Rot. Bonds9

About [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate

[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate (PubChem CID 143733015) has the molecular formula C28H32ClN2O3S+ and a molecular weight of 512.10 g/mol. Its IUPAC name is [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate.

Molecular Properties

Compound Name[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate
PubChem CID143733015
Molecular FormulaC28H32ClN2O3S+
Molecular Weight512.10 g/mol
Exact Mass511.18
IUPAC Name[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate
SMILESO=C(Nc1ccsc1-c1cccc(Cl)c1)OC12CC[N+](CCCCOc3ccccc3)(CC1)CC2
InChIInChI=1S/C28H31ClN2O3S/c29-23-8-6-7-22(21-23)26-25(11-20-35-26)30-27(32)34-28-12-16-31(17-13-28,18-14-28)15-4-5-19-33-24-9-2-1-3-10-24/h1-3,6-11,20-21H,4-5,12-19H2/p+1
InChIKeyCJCCXSMQYHDQNB-UHFFFAOYSA-O
XLogP7.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.10
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[1-(2-phenoxyethyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-(5-phenyl-1,3-thiazol-4-yl)carbamate bromide
CID 25006198
[1-[3-(3-chlorophenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol;[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-dithiophen-2-ylmethanol;dibromide
CID 160643184
2-(3-chlorophenyl)-N-[cyclobutylidene(4-propylnonan-4-yloxy)methyl]thiophen-3-amine;ethoxybenzene
CID 143733060
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433
[1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-4-yl]-diphenylmethanol bromide
CID 11691949
2-(3-chlorophenyl)-3-phenylmethoxythiophene;ethyl acetate
CID 175238710
N-(2-amino-5-chlorophenyl)-4-phenoxybutanamide
CID 28515757
N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide
CID 31671521
1-amino-N-[2-(3-chlorophenoxy)ethyl]cyclopropane-1-carboxamide
CID 119734966
1-(3-chlorophenyl)-3-[3-(3-phenylpropoxy)phenyl]urea
CID 17133229
4-[2-(3-chlorophenoxy)ethoxy]thiophene-2-carboxylic acid
CID 66437353
1-(3-chloroanilino)-2'-(3-phenoxypropyl)spiro[cyclohexane-4,1'-indene]-1-carboxylic acid
CID 164581898

Frequently Asked Questions

What is the IUPAC name of [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate?
The IUPAC name of [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate (CID 143733015) is [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate.
What is the SMILES notation for [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate?
The canonical SMILES for [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate is O=C(Nc1ccsc1-c1cccc(Cl)c1)OC12CC[N+](CCCCOc3ccccc3)(CC1)CC2.
What is the InChIKey of [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate?
The InChIKey is CJCCXSMQYHDQNB-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H31ClN2O3S/c29-23-8-6-7-22(21-23)26-25(11-20-35-26)30-27(32)34-28-12-16-31(17-13-28,18-14-28)15-4-5-19-33-24-9-2-1-3-10-24/h1-3,6-11,20-21H,4-5,12-19H2/p+1.
What are the key properties of [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate?
[1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate has a molecular weight of 512.10 g/mol, XLogP of 7.23, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-phenoxybutyl)-1-azoniabicyclo[2.2.2]octan-4-yl] N-[2-(3-chlorophenyl)thiophen-3-yl]carbamate is sourced from PubChem (CID 143733015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).