(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate

C22H25Cl2N2O2+ — CID 11364053

IUPAC(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(Cl)cc1-c1cccc(Cl)c1)C2
InChIInChI=1S/C22H24Cl2N2O2/c1-26(2)17-7-8-18(26)13-19(12-17)28-22(27)25-21-9-6-16(24)11-20(21)14-4-3-5-15(23)10-14/h3-6,9-11,17-19H,7-8,12-13H2,1-2H3/p+1
InChIKeyXCHXVFSOZQJPKF-UHFFFAOYSA-O
MW420.36 g/mol
LogP5.98
Rot. Bonds3

About (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate (PubChem CID 11364053) has the molecular formula C22H25Cl2N2O2+ and a molecular weight of 420.36 g/mol. Its IUPAC name is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate.

Molecular Properties

Compound Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate
PubChem CID11364053
Molecular FormulaC22H25Cl2N2O2+
Molecular Weight420.36 g/mol
Exact Mass419.13
IUPAC Name(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate
SMILESC[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(Cl)cc1-c1cccc(Cl)c1)C2
InChIInChI=1S/C22H24Cl2N2O2/c1-26(2)17-7-8-18(26)13-19(12-17)28-22(27)25-21-9-6-16(24)11-20(21)14-4-3-5-15(23)10-14/h3-6,9-11,17-19H,7-8,12-13H2,1-2H3/p+1
InChIKeyXCHXVFSOZQJPKF-UHFFFAOYSA-O
XLogP5.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.36
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate bromide
CID 11364052
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)-4-methylphenyl]carbamate
CID 69313620
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-[2-(3-chlorophenyl)phenyl]carbamate
CID 69313475
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate bromide
CID 11363720
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(3-fluoro-2-phenylphenyl)carbamate bromide
CID 69312195
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-3-ylphenyl)carbamate bromide
CID 11510412
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 69276024
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-(2-thiophen-2-ylphenyl)carbamate bromide
CID 11676473
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]methyl N-[2-(3-chlorophenyl)-5-fluorophenyl]carbamate;2,2,2-trifluoroacetate
CID 69316322
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] N-(5-methyl-2-thiophen-3-ylphenyl)carbamate
CID 69278285
[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-1-yl]methyl N-[2-(3-chlorophenyl)-4-fluorophenyl]carbamate
CID 69316039
N-[2-(3-acetylphenyl)-4-chlorophenyl]acetamide
CID 56708887

Frequently Asked Questions

What is the IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate?
The IUPAC name of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate (CID 11364053) is (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate.
What is the SMILES notation for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate?
The canonical SMILES for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate is C[N+]1(C)C2CCC1CC(OC(=O)Nc1ccc(Cl)cc1-c1cccc(Cl)c1)C2.
What is the InChIKey of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate?
The InChIKey is XCHXVFSOZQJPKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24Cl2N2O2/c1-26(2)17-7-8-18(26)13-19(12-17)28-22(27)25-21-9-6-16(24)11-20(21)14-4-3-5-15(23)10-14/h3-6,9-11,17-19H,7-8,12-13H2,1-2H3/p+1.
What are the key properties of (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate?
(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate has a molecular weight of 420.36 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl) N-[4-chloro-2-(3-chlorophenyl)phenyl]carbamate is sourced from PubChem (CID 11364053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).