azanium octadecane-1-sulfonic acid

C18H42NO3S+ — CID 20560144

IUPACazanium octadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)O.[NH4+]
InChIInChI=1S/C18H38O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);1H3/p+1
InChIKeyXSFKHGNCKOPOIH-UHFFFAOYSA-O
MW352.61 g/mol
LogP6.51
Rot. Bonds17

About azanium octadecane-1-sulfonic acid

azanium octadecane-1-sulfonic acid (PubChem CID 20560144) has the molecular formula C18H42NO3S+ and a molecular weight of 352.61 g/mol. Its IUPAC name is azanium octadecane-1-sulfonic acid.

Molecular Properties

Compound Nameazanium octadecane-1-sulfonic acid
PubChem CID20560144
Molecular FormulaC18H42NO3S+
Molecular Weight352.61 g/mol
Exact Mass352.29
IUPAC Nameazanium octadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCS(=O)(=O)O.[NH4+]
InChIInChI=1S/C18H38O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);1H3/p+1
InChIKeyXSFKHGNCKOPOIH-UHFFFAOYSA-O
XLogP6.51
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.61
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

decane-1-sulfonic acid
CID 157391186
decane-1-sulfonic acid;silver
CID 72587294
azane;octadecane-1-sulfonic acid
CID 173437409
copper;dodecane-1-sulfonic acid
CID 87837218
CID 87263567
CID 87263567
magnesium;hydride;triacontane-1-sulfonic acid
CID 173018039
magnesium;dodecane-1-sulfonic acid;hydride
CID 173017577
potassium;hexane-1-sulfonic acid;hydride
CID 173172538
gold;pentane-1-sulfonic acid
CID 174800543
sodium;dodecane-1-sulfonic acid;hydride;hydrochloride
CID 175497473
methanamine;pentane-1-sulfonic acid
CID 87578509
magnesium;hydride;pentane-1-sulfonic acid
CID 174919972

Frequently Asked Questions

What is the IUPAC name of azanium octadecane-1-sulfonic acid?
The IUPAC name of azanium octadecane-1-sulfonic acid (CID 20560144) is azanium octadecane-1-sulfonic acid.
What is the SMILES notation for azanium octadecane-1-sulfonic acid?
The canonical SMILES for azanium octadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCS(=O)(=O)O.[NH4+].
What is the InChIKey of azanium octadecane-1-sulfonic acid?
The InChIKey is XSFKHGNCKOPOIH-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H38O3S.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21;/h2-18H2,1H3,(H,19,20,21);1H3/p+1.
What are the key properties of azanium octadecane-1-sulfonic acid?
azanium octadecane-1-sulfonic acid has a molecular weight of 352.61 g/mol, XLogP of 6.51, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium octadecane-1-sulfonic acid is sourced from PubChem (CID 20560144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).