hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one

C9H17NO5S — CID 87619103

IUPAChydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one
SMILESC=CC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O
InChIInChI=1S/C9H16NO.H2O4S/c1-3-6-10(2)7-4-9(11)5-8-10;1-5(2,3)4/h3H,1,4-8H2,2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyAJZCFOQLSSSGBL-UHFFFAOYSA-M
MW251.30 g/mol
LogP-0.01
Rot. Bonds2

About hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one

hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one (PubChem CID 87619103) has the molecular formula C9H17NO5S and a molecular weight of 251.30 g/mol. Its IUPAC name is hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one.

Molecular Properties

Compound Namehydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one
PubChem CID87619103
Molecular FormulaC9H17NO5S
Molecular Weight251.30 g/mol
Exact Mass251.08
IUPAC Namehydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one
SMILESC=CC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O
InChIInChI=1S/C9H16NO.H2O4S/c1-3-6-10(2)7-4-9(11)5-8-10;1-5(2,3)4/h3H,1,4-8H2,2H3;(H2,1,2,3,4)/q+1;/p-1
InChIKeyAJZCFOQLSSSGBL-UHFFFAOYSA-M
XLogP-0.01
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one?
The IUPAC name of hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one (CID 87619103) is hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one.
What is the SMILES notation for hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one?
The canonical SMILES for hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one is C=CC[N+]1(C)CCC(=O)CC1.O=S(=O)([O-])O.
What is the InChIKey of hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one?
The InChIKey is AJZCFOQLSSSGBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16NO.H2O4S/c1-3-6-10(2)7-4-9(11)5-8-10;1-5(2,3)4/h3H,1,4-8H2,2H3;(H2,1,2,3,4)/q+1;/p-1.
What are the key properties of hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one?
hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one has a molecular weight of 251.30 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydrogen sulfate;1-methyl-1-prop-2-enylpiperidin-1-ium-4-one is sourced from PubChem (CID 87619103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).