hexylazanium;octadecyl sulfate

C24H53NO4S — CID 18691711

IUPAChexylazanium;octadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCC[NH3+]
InChIInChI=1S/C18H38O4S.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7/h2-18H2,1H3,(H,19,20,21);2-7H2,1H3
InChIKeyUQTNCHSSKFCDRK-UHFFFAOYSA-N
MW451.76 g/mol
LogP6.53
Rot. Bonds22

About hexylazanium;octadecyl sulfate

hexylazanium;octadecyl sulfate (PubChem CID 18691711) has the molecular formula C24H53NO4S and a molecular weight of 451.76 g/mol. Its IUPAC name is hexylazanium;octadecyl sulfate.

Molecular Properties

Compound Namehexylazanium;octadecyl sulfate
PubChem CID18691711
Molecular FormulaC24H53NO4S
Molecular Weight451.76 g/mol
Exact Mass451.37
IUPAC Namehexylazanium;octadecyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCC[NH3+]
InChIInChI=1S/C18H38O4S.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7/h2-18H2,1H3,(H,19,20,21);2-7H2,1H3
InChIKeyUQTNCHSSKFCDRK-UHFFFAOYSA-N
XLogP6.53
TPSA94.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.76
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 hexylazanium;octadecyl sulfate?
The IUPAC name of hexylazanium;octadecyl sulfate (CID 18691711) is hexylazanium;octadecyl sulfate.
What is the SMILES notation for hexylazanium;octadecyl sulfate?
The canonical SMILES for hexylazanium;octadecyl sulfate is CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-].CCCCCC[NH3+].
What is the InChIKey of hexylazanium;octadecyl sulfate?
The InChIKey is UQTNCHSSKFCDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O4S.C6H15N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-23(19,20)21;1-2-3-4-5-6-7/h2-18H2,1H3,(H,19,20,21);2-7H2,1H3.
What are the key properties of hexylazanium;octadecyl sulfate?
hexylazanium;octadecyl sulfate has a molecular weight of 451.76 g/mol, XLogP of 6.53, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexylazanium;octadecyl sulfate is sourced from PubChem (CID 18691711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).