dipotassium;3-(dimethylamino)propanenitrile;sulfate

C5H10K2N2O4S — CID 174389046

IUPACdipotassium;3-(dimethylamino)propanenitrile;sulfate
SMILESCN(C)CCC#N.O=S(=O)([O-])[O-].[K+].[K+]
InChIInChI=1S/C5H10N2.2K.H2O4S/c1-7(2)5-3-4-6;;;1-5(2,3)4/h3,5H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyHMUSTJJNZCFNMO-UHFFFAOYSA-L
MW272.41 g/mol
LogP-6.87
Rot. Bonds2

About dipotassium;3-(dimethylamino)propanenitrile;sulfate

dipotassium;3-(dimethylamino)propanenitrile;sulfate (PubChem CID 174389046) has the molecular formula C5H10K2N2O4S and a molecular weight of 272.41 g/mol. Its IUPAC name is dipotassium;3-(dimethylamino)propanenitrile;sulfate.

Molecular Properties

Compound Namedipotassium;3-(dimethylamino)propanenitrile;sulfate
PubChem CID174389046
Molecular FormulaC5H10K2N2O4S
Molecular Weight272.41 g/mol
Exact Mass271.96
IUPAC Namedipotassium;3-(dimethylamino)propanenitrile;sulfate
SMILESCN(C)CCC#N.O=S(=O)([O-])[O-].[K+].[K+]
InChIInChI=1S/C5H10N2.2K.H2O4S/c1-7(2)5-3-4-6;;;1-5(2,3)4/h3,5H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2
InChIKeyHMUSTJJNZCFNMO-UHFFFAOYSA-L
XLogP-6.87
TPSA107.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 5-6.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-cyanoethyl(propan-2-yl)amino]propanenitrile
CID 15076035
4-(dimethylamino)butanenitrile;hydrobromide
CID 46786342
N-(2-cyanoethyl)-N-methyl-1-methylsulfonylmethanesulfonamide
CID 82842636
lithium 2-cyanoethanesulfonate
CID 155666009
3-[propan-2-yl(2-propan-2-ylsulfonylethyl)amino]propanenitrile
CID 103734410
N-(2-cyanoethyl)-3-[2-(dimethylamino)ethyl-methylamino]-N-methylpropanamide
CID 55228110
sodium 2-(dimethylamino)ethanesulfonate
CID 23516383
3-[4-[2-cyanoethyl(methyl)amino]butyl-methylamino]propanenitrile
CID 71396739
CID 6328236
CID 6328236
4-(dimethylamino)but-1-yne-1-sulfonyl chloride
CID 117265349
N-(2-cyanoethyl)-N-methylcarbamoyl chloride
CID 54246845
N-(2-cyanoethyl)-2-hydroxy-N-methylacetamide
CID 43289856

Frequently Asked Questions

What is the IUPAC name of dipotassium;3-(dimethylamino)propanenitrile;sulfate?
The IUPAC name of dipotassium;3-(dimethylamino)propanenitrile;sulfate (CID 174389046) is dipotassium;3-(dimethylamino)propanenitrile;sulfate.
What is the SMILES notation for dipotassium;3-(dimethylamino)propanenitrile;sulfate?
The canonical SMILES for dipotassium;3-(dimethylamino)propanenitrile;sulfate is CN(C)CCC#N.O=S(=O)([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;3-(dimethylamino)propanenitrile;sulfate?
The InChIKey is HMUSTJJNZCFNMO-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H10N2.2K.H2O4S/c1-7(2)5-3-4-6;;;1-5(2,3)4/h3,5H2,1-2H3;;;(H2,1,2,3,4)/q;2*+1;/p-2.
What are the key properties of dipotassium;3-(dimethylamino)propanenitrile;sulfate?
dipotassium;3-(dimethylamino)propanenitrile;sulfate has a molecular weight of 272.41 g/mol, XLogP of -6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;3-(dimethylamino)propanenitrile;sulfate is sourced from PubChem (CID 174389046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).