1-(dimethylamino)-4-hexylundecane-3-sulfonic acid

C19H41NO3S — CID 87425280

IUPAC1-(dimethylamino)-4-hexylundecane-3-sulfonic acid
SMILESCCCCCCCC(CCCCCC)C(CCN(C)C)S(=O)(=O)O
InChIInChI=1S/C19H41NO3S/c1-5-7-9-11-13-15-18(14-12-10-8-6-2)19(24(21,22)23)16-17-20(3)4/h18-19H,5-17H2,1-4H3,(H,21,22,23)
InChIKeyJGPHKAHSFXUSNJ-UHFFFAOYSA-N
MW363.61 g/mol
LogP5.14
Rot. Bonds16

About 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid

1-(dimethylamino)-4-hexylundecane-3-sulfonic acid (PubChem CID 87425280) has the molecular formula C19H41NO3S and a molecular weight of 363.61 g/mol. Its IUPAC name is 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid.

Molecular Properties

Compound Name1-(dimethylamino)-4-hexylundecane-3-sulfonic acid
PubChem CID87425280
Molecular FormulaC19H41NO3S
Molecular Weight363.61 g/mol
Exact Mass363.28
IUPAC Name1-(dimethylamino)-4-hexylundecane-3-sulfonic acid
SMILESCCCCCCCC(CCCCCC)C(CCN(C)C)S(=O)(=O)O
InChIInChI=1S/C19H41NO3S/c1-5-7-9-11-13-15-18(14-12-10-8-6-2)19(24(21,22)23)16-17-20(3)4/h18-19H,5-17H2,1-4H3,(H,21,22,23)
InChIKeyJGPHKAHSFXUSNJ-UHFFFAOYSA-N
XLogP5.14
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 55.14
H-Bond Donors ≤ 51
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

4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid
CID 91276708
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546
dodecane-3,4-disulfonic acid
CID 90992683
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
1-aminooctadecane-1-sulfonic acid
CID 87917836
pentadecane-2-sulfonic acid
CID 22415353
1-hydroxyoctane-1-sulfonic acid
CID 22365526

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid?
The IUPAC name of 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid (CID 87425280) is 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid.
What is the SMILES notation for 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid?
The canonical SMILES for 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid is CCCCCCCC(CCCCCC)C(CCN(C)C)S(=O)(=O)O.
What is the InChIKey of 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid?
The InChIKey is JGPHKAHSFXUSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H41NO3S/c1-5-7-9-11-13-15-18(14-12-10-8-6-2)19(24(21,22)23)16-17-20(3)4/h18-19H,5-17H2,1-4H3,(H,21,22,23).
What are the key properties of 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid?
1-(dimethylamino)-4-hexylundecane-3-sulfonic acid has a molecular weight of 363.61 g/mol, XLogP of 5.14, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-4-hexylundecane-3-sulfonic acid is sourced from PubChem (CID 87425280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).