1-aminooctadecane-1-sulfonic acid

C18H39NO3S — CID 87917836

IUPAC1-aminooctadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(N)S(=O)(=O)O
InChIInChI=1S/C18H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23(20,21)22/h18H,2-17,19H2,1H3,(H,20,21,22)
InChIKeyIQEUBRGCAMNVCP-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.42
Rot. Bonds17

About 1-aminooctadecane-1-sulfonic acid

1-aminooctadecane-1-sulfonic acid (PubChem CID 87917836) has the molecular formula C18H39NO3S and a molecular weight of 349.58 g/mol. Its IUPAC name is 1-aminooctadecane-1-sulfonic acid.

Molecular Properties

Compound Name1-aminooctadecane-1-sulfonic acid
PubChem CID87917836
Molecular FormulaC18H39NO3S
Molecular Weight349.58 g/mol
Exact Mass349.27
IUPAC Name1-aminooctadecane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCC(N)S(=O)(=O)O
InChIInChI=1S/C18H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23(20,21)22/h18H,2-17,19H2,1H3,(H,20,21,22)
InChIKeyIQEUBRGCAMNVCP-UHFFFAOYSA-N
XLogP5.42
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

pentacosan-13-amine;sulfuric acid
CID 135341364
pentadecane-2-sulfonic acid
CID 22415353
dodecane-2-sulfonic acid
CID 18963549
1-amino-4-(dodecylamino)-4-oxobutane-1-sulfonic acid
CID 154356548
tetrasodium;1,6-diaminohexane-1,6-disulfonic acid;hydride
CID 175094997
1-amino-4-oxooctane-1-sulfonic acid
CID 151138652
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
tritetracontane-14-sulfonic acid
CID 151699628
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
dodecane-5-sulfonic acid
CID 87491021

Frequently Asked Questions

What is the IUPAC name of 1-aminooctadecane-1-sulfonic acid?
The IUPAC name of 1-aminooctadecane-1-sulfonic acid (CID 87917836) is 1-aminooctadecane-1-sulfonic acid.
What is the SMILES notation for 1-aminooctadecane-1-sulfonic acid?
The canonical SMILES for 1-aminooctadecane-1-sulfonic acid is CCCCCCCCCCCCCCCCCC(N)S(=O)(=O)O.
What is the InChIKey of 1-aminooctadecane-1-sulfonic acid?
The InChIKey is IQEUBRGCAMNVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)23(20,21)22/h18H,2-17,19H2,1H3,(H,20,21,22).
What are the key properties of 1-aminooctadecane-1-sulfonic acid?
1-aminooctadecane-1-sulfonic acid has a molecular weight of 349.58 g/mol, XLogP of 5.42, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminooctadecane-1-sulfonic acid is sourced from PubChem (CID 87917836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).