acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate

C17H38N2O4S — CID 173350855

IUPACacetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate
SMILESCC#N.CCCCCCCCCCCCOS(=O)(=O)O.CN(C)C
InChIInChI=1S/C12H26O4S.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-4(2)3;1-2-3/h2-12H2,1H3,(H,13,14,15);1-3H3;1H3
InChIKeyUIQMFUOCCXCTHL-UHFFFAOYSA-N
MW366.57 g/mol
LogP4.43
Rot. Bonds12

About acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate

acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate (PubChem CID 173350855) has the molecular formula C17H38N2O4S and a molecular weight of 366.57 g/mol. Its IUPAC name is acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate.

Molecular Properties

Compound Nameacetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate
PubChem CID173350855
Molecular FormulaC17H38N2O4S
Molecular Weight366.57 g/mol
Exact Mass366.26
IUPAC Nameacetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate
SMILESCC#N.CCCCCCCCCCCCOS(=O)(=O)O.CN(C)C
InChIInChI=1S/C12H26O4S.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-4(2)3;1-2-3/h2-12H2,1H3,(H,13,14,15);1-3H3;1H3
InChIKeyUIQMFUOCCXCTHL-UHFFFAOYSA-N
XLogP4.43
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

azane;N,N-dimethylmethanamine;octyl hydrogen sulfate
CID 174666846
tridecyl hydrogen sulfate;hydrate
CID 88668618
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
Sodiumn-tridecylsulphate
CID 131877406
CID 87182380
CID 87182380
alumane;octadecyl hydrogen sulfate
CID 175420064
magnesium icosyl hydrogen sulfate
CID 21125099
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
sodium;dodecyl hydrogen sulfate;hydride
CID 173193135
butyl hydrogen sulfate;heptane
CID 175360663
decane-1-sulfonic acid;decyl hydrogen sulfate
CID 160659101

Frequently Asked Questions

What is the IUPAC name of acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate?
The IUPAC name of acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate (CID 173350855) is acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate.
What is the SMILES notation for acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate?
The canonical SMILES for acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate is CC#N.CCCCCCCCCCCCOS(=O)(=O)O.CN(C)C.
What is the InChIKey of acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate?
The InChIKey is UIQMFUOCCXCTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S.C3H9N.C2H3N/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-4(2)3;1-2-3/h2-12H2,1H3,(H,13,14,15);1-3H3;1H3.
What are the key properties of acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate?
acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate has a molecular weight of 366.57 g/mol, XLogP of 4.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N,N-dimethylmethanamine;dodecyl hydrogen sulfate is sourced from PubChem (CID 173350855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).