acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate

C8H23N3O7S2 — CID 174669975

IUPACacetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate
SMILESCC#N.CN(C)C.CN(C)C.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/2C3H9N.C2H3N.H2O7S2/c2*1-4(2)3;1-2-3;1-8(2,3)7-9(4,5)6/h2*1-3H3;1H3;(H,1,2,3)(H,4,5,6)
InChIKeyUATDQDFTIFRHRQ-UHFFFAOYSA-N
MW337.42 g/mol
LogP-0.51
Rot. Bonds2

About acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate

acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate (PubChem CID 174669975) has the molecular formula C8H23N3O7S2 and a molecular weight of 337.42 g/mol. Its IUPAC name is acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate.

Molecular Properties

Compound Nameacetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate
PubChem CID174669975
Molecular FormulaC8H23N3O7S2
Molecular Weight337.42 g/mol
Exact Mass337.10
IUPAC Nameacetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate
SMILESCC#N.CN(C)C.CN(C)C.O=S(=O)(O)OS(=O)(=O)O
InChIInChI=1S/2C3H9N.C2H3N.H2O7S2/c2*1-4(2)3;1-2-3;1-8(2,3)7-9(4,5)6/h2*1-3H3;1H3;(H,1,2,3)(H,4,5,6)
InChIKeyUATDQDFTIFRHRQ-UHFFFAOYSA-N
XLogP-0.51
TPSA148.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(acetonitrile);sulfuric acid
CID 174658291
acetonitrile;azane;sulfooxy hydrogen sulfate
CID 174690756
silane;sulfo hydrogen sulfate
CID 173332743
CID 173332753
CID 173332753
acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate
CID 173350855
acetonitrile;sulfamic acid
CID 157342367
methyl hydrogen sulfate;oxalonitrile
CID 161128067
CID 87100927
CID 87100927
sulfo cyanate;zinc
CID 158790577
prop-1-ene;sulfo hydrogen sulfate
CID 158163736
dimethylamino hydrogen sulfate
CID 23081915
N,N-dimethylmethanamine;oxalonitrile;silane
CID 174689189

Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate?
The IUPAC name of acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate (CID 174669975) is acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate.
What is the SMILES notation for acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate?
The canonical SMILES for acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate is CC#N.CN(C)C.CN(C)C.O=S(=O)(O)OS(=O)(=O)O.
What is the InChIKey of acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate?
The InChIKey is UATDQDFTIFRHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H9N.C2H3N.H2O7S2/c2*1-4(2)3;1-2-3;1-8(2,3)7-9(4,5)6/h2*1-3H3;1H3;(H,1,2,3)(H,4,5,6).
What are the key properties of acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate?
acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate has a molecular weight of 337.42 g/mol, XLogP of -0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(N,N-dimethylmethanamine);sulfo hydrogen sulfate is sourced from PubChem (CID 174669975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).