deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol

C16H38NO3S+ — CID 90921658

IUPACdeuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol
SMILESCC.CCS(=O)(=O)CC[N+]1(C)CCC(C(C)(C)O)CC1.[2H]C
InChIInChI=1S/C13H28NO3S.C2H6.CH4/c1-5-18(16,17)11-10-14(4)8-6-12(7-9-14)13(2,3)15;1-2;/h12,15H,5-11H2,1-4H3;1-2H3;1H4/q+1;;/i;;1D
InChIKeyULRONMDLIIZMSG-PRQZKWGPSA-N
MW325.56 g/mol
LogP2.71
Rot. Bonds5

About deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol

deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol (PubChem CID 90921658) has the molecular formula C16H38NO3S+ and a molecular weight of 325.56 g/mol. Its IUPAC name is deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol.

Molecular Properties

Compound Namedeuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol
PubChem CID90921658
Molecular FormulaC16H38NO3S+
Molecular Weight325.56 g/mol
Exact Mass325.26
IUPAC Namedeuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol
SMILESCC.CCS(=O)(=O)CC[N+]1(C)CCC(C(C)(C)O)CC1.[2H]C
InChIInChI=1S/C13H28NO3S.C2H6.CH4/c1-5-18(16,17)11-10-14(4)8-6-12(7-9-14)13(2,3)15;1-2;/h12,15H,5-11H2,1-4H3;1-2H3;1H4/q+1;;/i;;1D
InChIKeyULRONMDLIIZMSG-PRQZKWGPSA-N
XLogP2.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.56
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol?
The IUPAC name of deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol (CID 90921658) is deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol.
What is the SMILES notation for deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol?
The canonical SMILES for deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol is CC.CCS(=O)(=O)CC[N+]1(C)CCC(C(C)(C)O)CC1.[2H]C.
What is the InChIKey of deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol?
The InChIKey is ULRONMDLIIZMSG-PRQZKWGPSA-N. The full InChI is InChI=1S/C13H28NO3S.C2H6.CH4/c1-5-18(16,17)11-10-14(4)8-6-12(7-9-14)13(2,3)15;1-2;/h12,15H,5-11H2,1-4H3;1-2H3;1H4/q+1;;/i;;1D.
What are the key properties of deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol?
deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol has a molecular weight of 325.56 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriomethane;ethane;2-[1-(2-ethylsulfonylethyl)-1-methylpiperidin-1-ium-4-yl]propan-2-ol is sourced from PubChem (CID 90921658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).