methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium

C10H24N2O5S — CID 22027502

IUPACmethyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium
SMILESC=C/C([O-])=N/CCC.COS(=O)(=O)O.C[NH+](C)C
InChIInChI=1S/C6H11NO.C3H9N.CH4O4S/c1-3-5-7-6(8)4-2;1-4(2)3;1-5-6(2,3)4/h4H,2-3,5H2,1H3,(H,7,8);1-3H3;1H3,(H,2,3,4)
InChIKeyHRRQPDZOUCBCBC-UHFFFAOYSA-N
MW284.38 g/mol
LogP-1.46
Rot. Bonds4

About methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium

methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium (PubChem CID 22027502) has the molecular formula C10H24N2O5S and a molecular weight of 284.38 g/mol. Its IUPAC name is methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium.

Molecular Properties

Compound Namemethyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium
PubChem CID22027502
Molecular FormulaC10H24N2O5S
Molecular Weight284.38 g/mol
Exact Mass284.14
IUPAC Namemethyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium
SMILESC=C/C([O-])=N/CCC.COS(=O)(=O)O.C[NH+](C)C
InChIInChI=1S/C6H11NO.C3H9N.CH4O4S/c1-3-5-7-6(8)4-2;1-4(2)3;1-5-6(2,3)4/h4H,2-3,5H2,1H3,(H,7,8);1-3H3;1H3,(H,2,3,4)
InChIKeyHRRQPDZOUCBCBC-UHFFFAOYSA-N
XLogP-1.46
TPSA103.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium?
The IUPAC name of methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium (CID 22027502) is methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium.
What is the SMILES notation for methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium?
The canonical SMILES for methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium is C=C/C([O-])=N/CCC.COS(=O)(=O)O.C[NH+](C)C.
What is the InChIKey of methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium?
The InChIKey is HRRQPDZOUCBCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C3H9N.CH4O4S/c1-3-5-7-6(8)4-2;1-4(2)3;1-5-6(2,3)4/h4H,2-3,5H2,1H3,(H,7,8);1-3H3;1H3,(H,2,3,4).
What are the key properties of methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium?
methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium has a molecular weight of 284.38 g/mol, XLogP of -1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl hydrogen sulfate;N-propylprop-2-enimidate;trimethylazanium is sourced from PubChem (CID 22027502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).