(1-amino-2-methylpropylidene)azanium;methyl sulfate

C5H14N2O4S — CID 22598516

IUPAC(1-amino-2-methylpropylidene)azanium;methyl sulfate
SMILESCC(C)C(N)=[NH2+].COS(=O)(=O)[O-]
InChIInChI=1S/C4H10N2.CH4O4S/c1-3(2)4(5)6;1-5-6(2,3)4/h3H,1-2H3,(H3,5,6);1H3,(H,2,3,4)
InChIKeyNSMJRBIRQLELJY-UHFFFAOYSA-N
MW198.24 g/mol
LogP-2.15
Rot. Bonds2

About (1-amino-2-methylpropylidene)azanium;methyl sulfate

(1-amino-2-methylpropylidene)azanium;methyl sulfate (PubChem CID 22598516) has the molecular formula C5H14N2O4S and a molecular weight of 198.24 g/mol. Its IUPAC name is (1-amino-2-methylpropylidene)azanium;methyl sulfate.

Molecular Properties

Compound Name(1-amino-2-methylpropylidene)azanium;methyl sulfate
PubChem CID22598516
Molecular FormulaC5H14N2O4S
Molecular Weight198.24 g/mol
Exact Mass198.07
IUPAC Name(1-amino-2-methylpropylidene)azanium;methyl sulfate
SMILESCC(C)C(N)=[NH2+].COS(=O)(=O)[O-]
InChIInChI=1S/C4H10N2.CH4O4S/c1-3(2)4(5)6;1-5-6(2,3)4/h3H,1-2H3,(H3,5,6);1H3,(H,2,3,4)
InChIKeyNSMJRBIRQLELJY-UHFFFAOYSA-N
XLogP-2.15
TPSA118.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-amino-2-methylpropylidene)azanium;methyl sulfate?
The IUPAC name of (1-amino-2-methylpropylidene)azanium;methyl sulfate (CID 22598516) is (1-amino-2-methylpropylidene)azanium;methyl sulfate.
What is the SMILES notation for (1-amino-2-methylpropylidene)azanium;methyl sulfate?
The canonical SMILES for (1-amino-2-methylpropylidene)azanium;methyl sulfate is CC(C)C(N)=[NH2+].COS(=O)(=O)[O-].
What is the InChIKey of (1-amino-2-methylpropylidene)azanium;methyl sulfate?
The InChIKey is NSMJRBIRQLELJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2.CH4O4S/c1-3(2)4(5)6;1-5-6(2,3)4/h3H,1-2H3,(H3,5,6);1H3,(H,2,3,4).
What are the key properties of (1-amino-2-methylpropylidene)azanium;methyl sulfate?
(1-amino-2-methylpropylidene)azanium;methyl sulfate has a molecular weight of 198.24 g/mol, XLogP of -2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-2-methylpropylidene)azanium;methyl sulfate is sourced from PubChem (CID 22598516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).