methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate

C11H24N2O5S — CID 138399744

IUPACmethyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate
SMILESC=C(C)/C([O-])=N/C(C)C[N+](C)(C)C.COS(=O)(=O)O
InChIInChI=1S/C10H20N2O.CH4O4S/c1-8(2)10(13)11-9(3)7-12(4,5)6;1-5-6(2,3)4/h9H,1,7H2,2-6H3;1H3,(H,2,3,4)
InChIKeyIWQBMGQYDRKEHS-UHFFFAOYSA-N
MW296.39 g/mol
LogP-0.15
Rot. Bonds5

About methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate

methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate (PubChem CID 138399744) has the molecular formula C11H24N2O5S and a molecular weight of 296.39 g/mol. Its IUPAC name is methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate.

Molecular Properties

Compound Namemethyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate
PubChem CID138399744
Molecular FormulaC11H24N2O5S
Molecular Weight296.39 g/mol
Exact Mass296.14
IUPAC Namemethyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate
SMILESC=C(C)/C([O-])=N/C(C)C[N+](C)(C)C.COS(=O)(=O)O
InChIInChI=1S/C10H20N2O.CH4O4S/c1-8(2)10(13)11-9(3)7-12(4,5)6;1-5-6(2,3)4/h9H,1,7H2,2-6H3;1H3,(H,2,3,4)
InChIKeyIWQBMGQYDRKEHS-UHFFFAOYSA-N
XLogP-0.15
TPSA99.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate?
The IUPAC name of methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate (CID 138399744) is methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate.
What is the SMILES notation for methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate?
The canonical SMILES for methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate is C=C(C)/C([O-])=N/C(C)C[N+](C)(C)C.COS(=O)(=O)O.
What is the InChIKey of methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate?
The InChIKey is IWQBMGQYDRKEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O.CH4O4S/c1-8(2)10(13)11-9(3)7-12(4,5)6;1-5-6(2,3)4/h9H,1,7H2,2-6H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate?
methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate has a molecular weight of 296.39 g/mol, XLogP of -0.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;2-methyl-N-[1-(trimethylazaniumyl)propan-2-yl]prop-2-enimidate is sourced from PubChem (CID 138399744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).