(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate

C20H34NO6S+ — CID 126960149

IUPAC(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate
SMILESCCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1.COS(=O)(=O)O
InChIInChI=1S/C19H30NO2.CH4O4S/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;1-5-6(2,3)4/h6-10,15,17-18H,5,11-14H2,1-4H3;1H3,(H,2,3,4)/q+1;
InChIKeyYGURFDXYQNOJCS-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.03
Rot. Bonds6

About (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate

(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate (PubChem CID 126960149) has the molecular formula C20H34NO6S+ and a molecular weight of 416.56 g/mol. Its IUPAC name is (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate.

Molecular Properties

Compound Name(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate
PubChem CID126960149
Molecular FormulaC20H34NO6S+
Molecular Weight416.56 g/mol
Exact Mass416.21
IUPAC Name(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate
SMILESCCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1.COS(=O)(=O)O
InChIInChI=1S/C19H30NO2.CH4O4S/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;1-5-6(2,3)4/h6-10,15,17-18H,5,11-14H2,1-4H3;1H3,(H,2,3,4)/q+1;
InChIKeyYGURFDXYQNOJCS-UHFFFAOYSA-N
XLogP3.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1,1-dimethylpiperidin-1-ium-4-yl) 3-anilino-2-phenylpropanoate
CID 91041192
(1,1-dimethylpiperidin-1-ium-4-yl) 2-anilino-2-phenylacetate;methane
CID 157204595
[1-[5-[4-(2,2-diphenylacetyl)oxy-1-methylpiperidin-1-ium-1-yl]pentyl]-1-methylpiperidin-1-ium-4-yl] 2,2-diphenylacetate
CID 56610032
ethane;(1-methylpyrrolidin-3-yl) 3-methyl-2-phenylhexanoate
CID 143465368
tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
1-ethyl-1-methylpiperidin-1-ium-4-ol;3-methyl-2-phenylpentanoate;hydrobromide
CID 21151667
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-cyclopentyl-2-phenylacetate bromide
CID 175992940
1-cyclohexyl-4-methyl-3-phenylhexan-2-one
CID 114967641
3-methyl-1-(oxolan-3-yl)-2-phenylpentan-1-one
CID 114972015
(1,1-dimethylpiperidin-1-ium-4-yl) 2-cyclopentyl-2-(2-hydroxyphenyl)acetate bromide
CID 66605372
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772661
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772669

Frequently Asked Questions

What is the IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate?
The IUPAC name of (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate (CID 126960149) is (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate.
What is the SMILES notation for (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate?
The canonical SMILES for (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate is CCC(C)C(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1.COS(=O)(=O)O.
What is the InChIKey of (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate?
The InChIKey is YGURFDXYQNOJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30NO2.CH4O4S/c1-5-15(2)18(16-9-7-6-8-10-16)19(21)22-17-11-13-20(3,4)14-12-17;1-5-6(2,3)4/h6-10,15,17-18H,5,11-14H2,1-4H3;1H3,(H,2,3,4)/q+1;.
What are the key properties of (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate?
(1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate has a molecular weight of 416.56 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylpiperidin-1-ium-4-yl) 3-methyl-2-phenylpentanoate;methyl hydrogen sulfate is sourced from PubChem (CID 126960149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).