(2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol

C27H40NO+ — CID 7329365

IUPAC(2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol
SMILESCCCCC[C@@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)C[C@]1(O)CCCC
InChIInChI=1S/C27H39NO/c1-4-6-10-19-24-26(23-17-13-9-14-18-23)28(3)25(22-15-11-8-12-16-22)21-27(24,29)20-7-5-2/h8-9,11-18,24-26,29H,4-7,10,19-21H2,1-3H3/p+1/t24-,25+,26-,27-/m1/s1
InChIKeyWEOCXFUEIUWOBH-HVWQDESWSA-O
MW394.62 g/mol
LogP5.51
Rot. Bonds9

About (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol

(2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol (PubChem CID 7329365) has the molecular formula C27H40NO+ and a molecular weight of 394.62 g/mol. Its IUPAC name is (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol.

Molecular Properties

Compound Name(2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol
PubChem CID7329365
Molecular FormulaC27H40NO+
Molecular Weight394.62 g/mol
Exact Mass394.31
IUPAC Name(2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol
SMILESCCCCC[C@@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)C[C@]1(O)CCCC
InChIInChI=1S/C27H39NO/c1-4-6-10-19-24-26(23-17-13-9-14-18-23)28(3)25(22-15-11-8-12-16-22)21-27(24,29)20-7-5-2/h8-9,11-18,24-26,29H,4-7,10,19-21H2,1-3H3/p+1/t24-,25+,26-,27-/m1/s1
InChIKeyWEOCXFUEIUWOBH-HVWQDESWSA-O
XLogP5.51
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.62
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol with MolForge

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Related Compounds

trans-(1S,2S)-1-butyl-2-phenylcyclopropan-1-ol
CID 101173351
N-[(2S,3S,6S)-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ylidene]hydroxylamine
CID 7104514
(2R,3R,4R,6S)-1-methyl-3-pentyl-2,4,6-triphenylpiperidin-4-ol
CID 51411847
(2S,3S,4S,6R)-4-butyl-3-methyl-2,6-diphenylpiperidin-4-ol
CID 11903564
3-hexyl-1-phenylcyclobutan-1-ol
CID 10585684
(2S,3S,4R,6S)-4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenylpiperidin-1-ium-4-ol
CID 6967268
(2R,3S,4R,5S,6S)-4-hexyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11891407
(2,2-dichloro-3-hexylcyclopropyl)benzene
CID 524146
(2R,3S,4R,6R)-3-ethyl-2,6-diphenyl-4-propylpiperidin-4-ol
CID 1230070
cis-(1S,2S)-1,2-dihexylcyclopropan-1-ol
CID 14921306
(2R,3R,4R,5S,6S)-4-butyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11887997
(2R,3R,4S,5S,6S)-4-butyl-3-methyl-2,6-diphenyl-5-propylpiperidin-4-ol
CID 11887995

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol?
The IUPAC name of (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol (CID 7329365) is (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol.
What is the SMILES notation for (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol?
The canonical SMILES for (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol is CCCCC[C@@H]1[C@@H](c2ccccc2)[NH+](C)[C@H](c2ccccc2)C[C@]1(O)CCCC.
What is the InChIKey of (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol?
The InChIKey is WEOCXFUEIUWOBH-HVWQDESWSA-O. The full InChI is InChI=1S/C27H39NO/c1-4-6-10-19-24-26(23-17-13-9-14-18-23)28(3)25(22-15-11-8-12-16-22)21-27(24,29)20-7-5-2/h8-9,11-18,24-26,29H,4-7,10,19-21H2,1-3H3/p+1/t24-,25+,26-,27-/m1/s1.
What are the key properties of (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol?
(2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol has a molecular weight of 394.62 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,6S)-4-butyl-1-methyl-3-pentyl-2,6-diphenylpiperidin-1-ium-4-ol is sourced from PubChem (CID 7329365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).