1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one

C19H30NO2S+ — CID 66821576

IUPAC1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one
SMILESCCCCC(=O)[N+]1(C)CC(Sc2ccccc2)C(CC)CC1O
InChIInChI=1S/C19H30NO2S/c1-4-6-12-18(21)20(3)14-17(15(5-2)13-19(20)22)23-16-10-8-7-9-11-16/h7-11,15,17,19,22H,4-6,12-14H2,1-3H3/q+1
InChIKeyQXUSOTLJPAYZIJ-UHFFFAOYSA-N
MW336.52 g/mol
LogP4.06
Rot. Bonds6

About 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one

1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one (PubChem CID 66821576) has the molecular formula C19H30NO2S+ and a molecular weight of 336.52 g/mol. Its IUPAC name is 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one.

Molecular Properties

Compound Name1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one
PubChem CID66821576
Molecular FormulaC19H30NO2S+
Molecular Weight336.52 g/mol
Exact Mass336.20
IUPAC Name1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one
SMILESCCCCC(=O)[N+]1(C)CC(Sc2ccccc2)C(CC)CC1O
InChIInChI=1S/C19H30NO2S/c1-4-6-12-18(21)20(3)14-17(15(5-2)13-19(20)22)23-16-10-8-7-9-11-16/h7-11,15,17,19,22H,4-6,12-14H2,1-3H3/q+1
InChIKeyQXUSOTLJPAYZIJ-UHFFFAOYSA-N
XLogP4.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-dodecyl-3,4-bis(phenylsulfanyl)pyrrolidine
CID 11282480
[(3S,4R)-3,4-diethylcyclopentyl]sulfanylbenzene
CID 134454735
trans-(1S,2R)-2-phenylsulfanylcyclopropane-1-carboxylic acid
CID 130835680
diethyl (1R,2S,4R,5S)-4-chloro-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 51794453
(2-phenylsulfanyl-4-propylcyclohexyl)methanamine
CID 43530144
ethyl (1S,2R,5R)-2-hydroxy-5-phenylsulfanylcyclopentane-1-carboxylate
CID 101038851
(1R,2R,4S,5R)-4-hydroxy-5-phenylsulfanylcyclohexane-1,2-dicarboxylate
CID 11899490
(4-methyl-2-phenylsulfanylcyclohexyl)methanamine
CID 43530146
N-ethyl-4-methyl-2-phenylsulfanyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 115420483
N,4-diethyl-2-phenylsulfanylcyclohexan-1-amine
CID 64620754
N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide
CID 67635740
[(1R,2R)-2-phenylsulfanylcyclobutyl]methanol
CID 99864568

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one?
The IUPAC name of 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one (CID 66821576) is 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one.
What is the SMILES notation for 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one?
The canonical SMILES for 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one is CCCCC(=O)[N+]1(C)CC(Sc2ccccc2)C(CC)CC1O.
What is the InChIKey of 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one?
The InChIKey is QXUSOTLJPAYZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO2S/c1-4-6-12-18(21)20(3)14-17(15(5-2)13-19(20)22)23-16-10-8-7-9-11-16/h7-11,15,17,19,22H,4-6,12-14H2,1-3H3/q+1.
What are the key properties of 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one?
1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one has a molecular weight of 336.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2-hydroxy-1-methyl-5-phenylsulfanylpiperidin-1-ium-1-yl)pentan-1-one is sourced from PubChem (CID 66821576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).