cyanomethyl(methyl)azanium;sulfate

C6H14N4O4S — CID 134890798

IUPACcyanomethyl(methyl)azanium;sulfate
SMILESC[NH2+]CC#N.C[NH2+]CC#N.O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H6N2.H2O4S/c2*1-5-3-2-4;1-5(2,3)4/h2*5H,3H2,1H3;(H2,1,2,3,4)
InChIKeyPQNBDTVZBSWINX-UHFFFAOYSA-N
MW238.27 g/mol
LogP-3.93
Rot. Bonds2

About cyanomethyl(methyl)azanium;sulfate

cyanomethyl(methyl)azanium;sulfate (PubChem CID 134890798) has the molecular formula C6H14N4O4S and a molecular weight of 238.27 g/mol. Its IUPAC name is cyanomethyl(methyl)azanium;sulfate.

Molecular Properties

Compound Namecyanomethyl(methyl)azanium;sulfate
PubChem CID134890798
Molecular FormulaC6H14N4O4S
Molecular Weight238.27 g/mol
Exact Mass238.07
IUPAC Namecyanomethyl(methyl)azanium;sulfate
SMILESC[NH2+]CC#N.C[NH2+]CC#N.O=S(=O)([O-])[O-]
InChIInChI=1S/2C3H6N2.H2O4S/c2*1-5-3-2-4;1-5(2,3)4/h2*5H,3H2,1H3;(H2,1,2,3,4)
InChIKeyPQNBDTVZBSWINX-UHFFFAOYSA-N
XLogP-3.93
TPSA161.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 5-3.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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 cyanomethyl(methyl)azanium;sulfate?
The IUPAC name of cyanomethyl(methyl)azanium;sulfate (CID 134890798) is cyanomethyl(methyl)azanium;sulfate.
What is the SMILES notation for cyanomethyl(methyl)azanium;sulfate?
The canonical SMILES for cyanomethyl(methyl)azanium;sulfate is C[NH2+]CC#N.C[NH2+]CC#N.O=S(=O)([O-])[O-].
What is the InChIKey of cyanomethyl(methyl)azanium;sulfate?
The InChIKey is PQNBDTVZBSWINX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6N2.H2O4S/c2*1-5-3-2-4;1-5(2,3)4/h2*5H,3H2,1H3;(H2,1,2,3,4).
What are the key properties of cyanomethyl(methyl)azanium;sulfate?
cyanomethyl(methyl)azanium;sulfate has a molecular weight of 238.27 g/mol, XLogP of -3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl(methyl)azanium;sulfate is sourced from PubChem (CID 134890798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).