(2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol

C23H30Cl2NO+ — CID 6562589

IUPAC(2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol
SMILESCCCCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@@H]1C
InChIInChI=1S/C23H29Cl2NO/c1-4-5-14-23(27)15(2)21(17-6-10-19(24)11-7-17)26-22(16(23)3)18-8-12-20(25)13-9-18/h6-13,15-16,21-22,26-27H,4-5,14H2,1-3H3/p+1/t15-,16+,21-,22+,23?
InChIKeyJIMPELPXBXADEI-WKWMAYMFSA-O
MW407.41 g/mol
LogP5.55
Rot. Bonds5

About (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol

(2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol (PubChem CID 6562589) has the molecular formula C23H30Cl2NO+ and a molecular weight of 407.41 g/mol. Its IUPAC name is (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol
PubChem CID6562589
Molecular FormulaC23H30Cl2NO+
Molecular Weight407.41 g/mol
Exact Mass406.17
IUPAC Name(2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol
SMILESCCCCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@@H]1C
InChIInChI=1S/C23H29Cl2NO/c1-4-5-14-23(27)15(2)21(17-6-10-19(24)11-7-17)26-22(16(23)3)18-8-12-20(25)13-9-18/h6-13,15-16,21-22,26-27H,4-5,14H2,1-3H3/p+1/t15-,16+,21-,22+,23?
InChIKeyJIMPELPXBXADEI-WKWMAYMFSA-O
XLogP5.55
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.41
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol with MolForge

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Related Compounds

(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol
CID 7310329
2,6-bis(4-chlorophenyl)-4-ethyl-3,5-dimethylpiperidin-4-ol
CID 2894559
(NE)-N-[(2S,3S,5S,6S)-2,6-bis(4-chlorophenyl)-3-methyl-5-propylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7243110
(2S,3R,4R,5R,6R)-2,6-bis(4-chlorophenyl)-3,4-dimethyl-5-propylpiperidin-4-ol
CID 100875032
(2S,3R,4S,6R)-2,6-bis(4-chlorophenyl)-3-methyl-4-propylpiperidin-4-ol
CID 2065827
4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate
CID 44656486
(2S,3S,4S,6R)-2,6-bis(4-methoxyphenyl)-3-methyl-4-propylpiperidin-1-ium-4-ol
CID 11877186
3-(4-chlorophenyl)-2-methyl-N-propylcyclopentan-1-amine
CID 64908355
(2R,3R,4S,5S,6S)-4-butyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11887995
1-chloro-4-methylbenzene;pentane
CID 142041532
(2S,3S,5S,6S)-3,5-dimethyl-2,6-diphenyl-4-propylpiperidin-4-ol
CID 11877897
1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;pentane
CID 143850476

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol (CID 6562589) is (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol is CCCCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)[NH2+][C@H](c2ccc(Cl)cc2)[C@@H]1C.
What is the InChIKey of (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol?
The InChIKey is JIMPELPXBXADEI-WKWMAYMFSA-O. The full InChI is InChI=1S/C23H29Cl2NO/c1-4-5-14-23(27)15(2)21(17-6-10-19(24)11-7-17)26-22(16(23)3)18-8-12-20(25)13-9-18/h6-13,15-16,21-22,26-27H,4-5,14H2,1-3H3/p+1/t15-,16+,21-,22+,23?.
What are the key properties of (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol?
(2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol has a molecular weight of 407.41 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol is sourced from PubChem (CID 6562589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).