4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid

C21H45NO3S — CID 91276708

IUPAC4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid
SMILESCCCCCCCCCCCC(CCCC)C(CCN(C)C)S(=O)(=O)O
InChIInChI=1S/C21H45NO3S/c1-5-7-9-10-11-12-13-14-15-17-20(16-8-6-2)21(26(23,24)25)18-19-22(3)4/h20-21H,5-19H2,1-4H3,(H,23,24,25)
InChIKeyBAWWAJNFHCGOET-UHFFFAOYSA-N
MW391.66 g/mol
LogP5.92
Rot. Bonds18

About 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid

4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid (PubChem CID 91276708) has the molecular formula C21H45NO3S and a molecular weight of 391.66 g/mol. Its IUPAC name is 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid.

Molecular Properties

Compound Name4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid
PubChem CID91276708
Molecular FormulaC21H45NO3S
Molecular Weight391.66 g/mol
Exact Mass391.31
IUPAC Name4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid
SMILESCCCCCCCCCCCC(CCCC)C(CCN(C)C)S(=O)(=O)O
InChIInChI=1S/C21H45NO3S/c1-5-7-9-10-11-12-13-14-15-17-20(16-8-6-2)21(26(23,24)25)18-19-22(3)4/h20-21H,5-19H2,1-4H3,(H,23,24,25)
InChIKeyBAWWAJNFHCGOET-UHFFFAOYSA-N
XLogP5.92
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.66
LogP ≤ 55.92
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

1-(dimethylamino)-4-hexylundecane-3-sulfonic acid
CID 87425280
bis(N,N-dimethylnonadecan-1-amine);sulfuric acid
CID 175167546
dodecane-3,4-disulfonic acid
CID 90992683
dodecane-5-sulfonic acid
CID 87491021
1-amino-2-hydroxynonane-3-sulfonic acid
CID 141131819
tritetracontane-14-sulfonic acid
CID 151699628
heptatriacontane-12-sulfonic acid
CID 175166890
octadecane-9-sulfonic acid
CID 19700233
docosane-11-sulfonic acid
CID 175254897
pentacosane-11-sulfonic acid
CID 175161777
1-aminooctadecane-1-sulfonic acid
CID 87917836
pentadecane-2-sulfonic acid
CID 22415353

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid?
The IUPAC name of 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid (CID 91276708) is 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid.
What is the SMILES notation for 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid?
The canonical SMILES for 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid is CCCCCCCCCCCC(CCCC)C(CCN(C)C)S(=O)(=O)O.
What is the InChIKey of 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid?
The InChIKey is BAWWAJNFHCGOET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45NO3S/c1-5-7-9-10-11-12-13-14-15-17-20(16-8-6-2)21(26(23,24)25)18-19-22(3)4/h20-21H,5-19H2,1-4H3,(H,23,24,25).
What are the key properties of 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid?
4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid has a molecular weight of 391.66 g/mol, XLogP of 5.92, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-1-(dimethylamino)pentadecane-3-sulfonic acid is sourced from PubChem (CID 91276708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).