bis(trimethyl(tetradecyl)azanium);sulfate

C34H76N2O4S — CID 72990262

IUPACbis(trimethyl(tetradecyl)azanium);sulfate
SMILESCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C17H38N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;1-5(2,3)4/h2*5-17H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyXSZUSOVEMVIDKC-UHFFFAOYSA-L
MW609.06 g/mol
LogP9.45
Rot. Bonds26

About bis(trimethyl(tetradecyl)azanium);sulfate

bis(trimethyl(tetradecyl)azanium);sulfate (PubChem CID 72990262) has the molecular formula C34H76N2O4S and a molecular weight of 609.06 g/mol. Its IUPAC name is bis(trimethyl(tetradecyl)azanium);sulfate.

Molecular Properties

Compound Namebis(trimethyl(tetradecyl)azanium);sulfate
PubChem CID72990262
Molecular FormulaC34H76N2O4S
Molecular Weight609.06 g/mol
Exact Mass608.55
IUPAC Namebis(trimethyl(tetradecyl)azanium);sulfate
SMILESCCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])[O-]
InChIInChI=1S/2C17H38N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;1-5(2,3)4/h2*5-17H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyXSZUSOVEMVIDKC-UHFFFAOYSA-L
XLogP9.45
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.06
LogP ≤ 59.45
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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Frequently Asked Questions

What is the IUPAC name of bis(trimethyl(tetradecyl)azanium);sulfate?
The IUPAC name of bis(trimethyl(tetradecyl)azanium);sulfate (CID 72990262) is bis(trimethyl(tetradecyl)azanium);sulfate.
What is the SMILES notation for bis(trimethyl(tetradecyl)azanium);sulfate?
The canonical SMILES for bis(trimethyl(tetradecyl)azanium);sulfate is CCCCCCCCCCCCCC[N+](C)(C)C.CCCCCCCCCCCCCC[N+](C)(C)C.O=S(=O)([O-])[O-].
What is the InChIKey of bis(trimethyl(tetradecyl)azanium);sulfate?
The InChIKey is XSZUSOVEMVIDKC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H38N.H2O4S/c2*1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4;1-5(2,3)4/h2*5-17H2,1-4H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(trimethyl(tetradecyl)azanium);sulfate?
bis(trimethyl(tetradecyl)azanium);sulfate has a molecular weight of 609.06 g/mol, XLogP of 9.45, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trimethyl(tetradecyl)azanium);sulfate is sourced from PubChem (CID 72990262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).