(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one

C20H20Cl2NO+ — CID 7329764

IUPAC(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(Cl)cc1)[NH2+][C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO/c21-14-8-4-12(5-9-14)18-16-2-1-3-17(20(16)24)19(23-18)13-6-10-15(22)11-7-13/h4-11,16-19,23H,1-3H2/p+1/t16-,17+,18+,19-
InChIKeyPORVTVGCOCXZTB-SEXKYXSUSA-O
MW361.29 g/mol
LogP4.34
Rot. Bonds2

About (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one

(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one (PubChem CID 7329764) has the molecular formula C20H20Cl2NO+ and a molecular weight of 361.29 g/mol. Its IUPAC name is (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
PubChem CID7329764
Molecular FormulaC20H20Cl2NO+
Molecular Weight361.29 g/mol
Exact Mass360.09
IUPAC Name(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
SMILESO=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(Cl)cc1)[NH2+][C@@H]2c1ccc(Cl)cc1
InChIInChI=1S/C20H19Cl2NO/c21-14-8-4-12(5-9-14)18-16-2-1-3-17(20(16)24)19(23-18)13-6-10-15(22)11-7-13/h4-11,16-19,23H,1-3H2/p+1/t16-,17+,18+,19-
InChIKeyPORVTVGCOCXZTB-SEXKYXSUSA-O
XLogP4.34
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one with MolForge

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Related Compounds

(1S,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 23376315
(1S,2S,4S,5S)-2,4-bis(2-hydroxyphenyl)-3-azoniabicyclo[3.3.1]nonan-9-one
CID 23350779
cis-(1R,2R)-2-(4-chlorophenyl)cyclopentan-1-amine
CID 11095547
2-(4-chlorophenyl)cyclopentan-1-amine;hydrochloride
CID 21319672
trans-(1S,2R)-2-(4-chlorophenyl)cyclohexan-1-ol
CID 94503733
4,5,9,10-tetrakis(4-chlorophenyl)tricyclo[6.2.0.03,6]decane-2,7-dione
CID 122374957
(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol
CID 7310329
1-(2-bromocyclobutyl)-4-chlorobenzene
CID 68872096
2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
CID 91327532
3-(4-chlorophenyl)oxetane
CID 130113875
1-chloro-4-(4-cyclobutylcyclohexyl)benzene
CID 70797476
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one?
The IUPAC name of (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one (CID 7329764) is (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one is O=C1[C@H]2CCC[C@@H]1[C@H](c1ccc(Cl)cc1)[NH2+][C@@H]2c1ccc(Cl)cc1.
What is the InChIKey of (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one?
The InChIKey is PORVTVGCOCXZTB-SEXKYXSUSA-O. The full InChI is InChI=1S/C20H19Cl2NO/c21-14-8-4-12(5-9-14)18-16-2-1-3-17(20(16)24)19(23-18)13-6-10-15(22)11-7-13/h4-11,16-19,23H,1-3H2/p+1/t16-,17+,18+,19-.
What are the key properties of (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one?
(1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one has a molecular weight of 361.29 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S)-2,4-bis(4-chlorophenyl)-3-azoniabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 7329764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).