bis(decan-2-yl(trimethyl)azanium);sulfate

C26H60N2O4S — CID 175575205

IUPACbis(decan-2-yl(trimethyl)azanium);sulfate
SMILESCCCCCCCCC(C)[N+](C)(C)C.CCCCCCCCC(C)[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H30N.H2O4S/c2*1-6-7-8-9-10-11-12-13(2)14(3,4)5;1-5(2,3)4/h2*13H,6-12H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyKKQHWMURUDBJSB-UHFFFAOYSA-L
MW496.84 g/mol
LogP6.33
Rot. Bonds16

About bis(decan-2-yl(trimethyl)azanium);sulfate

bis(decan-2-yl(trimethyl)azanium);sulfate (PubChem CID 175575205) has the molecular formula C26H60N2O4S and a molecular weight of 496.84 g/mol. Its IUPAC name is bis(decan-2-yl(trimethyl)azanium);sulfate.

Molecular Properties

Compound Namebis(decan-2-yl(trimethyl)azanium);sulfate
PubChem CID175575205
Molecular FormulaC26H60N2O4S
Molecular Weight496.84 g/mol
Exact Mass496.43
IUPAC Namebis(decan-2-yl(trimethyl)azanium);sulfate
SMILESCCCCCCCCC(C)[N+](C)(C)C.CCCCCCCCC(C)[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C13H30N.H2O4S/c2*1-6-7-8-9-10-11-12-13(2)14(3,4)5;1-5(2,3)4/h2*13H,6-12H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyKKQHWMURUDBJSB-UHFFFAOYSA-L
XLogP6.33
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.84
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

docosan-2-yl(trimethyl)azanium
CID 141375855
icosan-2-yl(trimethyl)azanium chloride
CID 139396717
decan-2-yl(trimethyl)azanium chloride
CID 174768597
dodecyl(trimethyl)azanium;trimethyl(tetradecan-2-yl)azanium;dibromide
CID 173166740
8-hydroxydodecan-2-yl(trimethyl)azanium
CID 174636194
disodium;bis(tetradecane);sulfate
CID 173098136
sodium;dodecane;sulfate
CID 23355954
methyl-tri(octan-2-yl)azanium chloride
CID 12783666
5-methyltridecan-1-ol sulfate
CID 18328634
10-methylpentadecan-1-ol sulfate
CID 22027470
2,6-dimethylundecan-1-ol sulfate
CID 18328665
3-methylhexadecan-1-ol sulfate
CID 22027407

Frequently Asked Questions

What is the IUPAC name of bis(decan-2-yl(trimethyl)azanium);sulfate?
The IUPAC name of bis(decan-2-yl(trimethyl)azanium);sulfate (CID 175575205) is bis(decan-2-yl(trimethyl)azanium);sulfate.
What is the SMILES notation for bis(decan-2-yl(trimethyl)azanium);sulfate?
The canonical SMILES for bis(decan-2-yl(trimethyl)azanium);sulfate is CCCCCCCCC(C)[N+](C)(C)C.CCCCCCCCC(C)[N+](C)(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(decan-2-yl(trimethyl)azanium);sulfate?
The InChIKey is KKQHWMURUDBJSB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C13H30N.H2O4S/c2*1-6-7-8-9-10-11-12-13(2)14(3,4)5;1-5(2,3)4/h2*13H,6-12H2,1-5H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(decan-2-yl(trimethyl)azanium);sulfate?
bis(decan-2-yl(trimethyl)azanium);sulfate has a molecular weight of 496.84 g/mol, XLogP of 6.33, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(decan-2-yl(trimethyl)azanium);sulfate is sourced from PubChem (CID 175575205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).