(2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol

C27H40NO+ — CID 11891404

IUPAC(2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol
SMILESCCCCCC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC
InChIInChI=1S/C27H39NO/c1-4-6-7-14-20-27(29)21(3)25(22-16-10-8-11-17-22)28-26(24(27)15-5-2)23-18-12-9-13-19-23/h8-13,16-19,21,24-26,28-29H,4-7,14-15,20H2,1-3H3/p+1/t21-,24-,25+,26+,27-/m0/s1
InChIKeyDRYQTNXMKBICIH-ZYMCBDGHSA-O
MW394.62 g/mol
LogP5.80
Rot. Bonds9

About (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol

(2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol (PubChem CID 11891404) has the molecular formula C27H40NO+ and a molecular weight of 394.62 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol
PubChem CID11891404
Molecular FormulaC27H40NO+
Molecular Weight394.62 g/mol
Exact Mass394.31
IUPAC Name(2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol
SMILESCCCCCC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC
InChIInChI=1S/C27H39NO/c1-4-6-7-14-20-27(29)21(3)25(22-16-10-8-11-17-22)28-26(24(27)15-5-2)23-18-12-9-13-19-23/h8-13,16-19,21,24-26,28-29H,4-7,14-15,20H2,1-3H3/p+1/t21-,24-,25+,26+,27-/m0/s1
InChIKeyDRYQTNXMKBICIH-ZYMCBDGHSA-O
XLogP5.80
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol with MolForge

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Related Compounds

(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11891407
(2R,3R,4S,5S,6S)-4-butyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11887995
(2R,3R,4R,5S,6S)-4-butyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11887997
(2R,3R,5S,6S)-4-butyl-2,6-bis(4-chlorophenyl)-3,5-dimethylpiperidin-1-ium-4-ol
CID 6562589
(2R,3R,4S,5R,6S)-3-methyl-2,6-diphenyl-4,5-dipropylpiperidin-4-ol
CID 6555448
(2S,3S,4S,6S)-3-methyl-2,6-diphenyl-4-propylpiperidin-1-ium-4-ol
CID 11870588
(2R,3R,4R,6S)-4-benzyl-2,6-diphenyl-3-propylpiperidin-1-ium-4-ol
CID 7281613
3,4-dimethyl-2,6-diphenyl-5-propylpiperidin-4-ol;hydrochloride
CID 2879638
(2S,3S,4R,5R,6S)-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol
CID 7310293
4-butyl-3-methyl-2,6-diphenylpiperidin-1-ium-4-ol;2-hydroxy-2-oxoacetate
CID 44656486
(2S,3S,4R,5S,6R)-3-methyl-2,6-diphenyl-4-(2-phenylethynyl)-5-propylpiperidin-4-ol
CID 7243099
(2S,3S,5S,6S)-3,5-dimethyl-2,6-diphenyl-4-propylpiperidin-4-ol
CID 11877897

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol?
The IUPAC name of (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol (CID 11891404) is (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol?
The canonical SMILES for (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol is CCCCCC[C@]1(O)[C@@H](C)[C@H](c2ccccc2)[NH2+][C@H](c2ccccc2)[C@@H]1CCC.
What is the InChIKey of (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol?
The InChIKey is DRYQTNXMKBICIH-ZYMCBDGHSA-O. The full InChI is InChI=1S/C27H39NO/c1-4-6-7-14-20-27(29)21(3)25(22-16-10-8-11-17-22)28-26(24(27)15-5-2)23-18-12-9-13-19-23/h8-13,16-19,21,24-26,28-29H,4-7,14-15,20H2,1-3H3/p+1/t21-,24-,25+,26+,27-/m0/s1.
What are the key properties of (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol?
(2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol has a molecular weight of 394.62 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-1-ium-4-ol is sourced from PubChem (CID 11891404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).