4-(dimethylamino)hexadecane-4-sulfonic acid

C18H39NO3S — CID 118305932

IUPAC4-(dimethylamino)hexadecane-4-sulfonic acid
SMILESCCCCCCCCCCCCC(CCC)(N(C)C)S(=O)(=O)O
InChIInChI=1S/C18H39NO3S/c1-5-7-8-9-10-11-12-13-14-15-17-18(16-6-2,19(3)4)23(20,21)22/h5-17H2,1-4H3,(H,20,21,22)
InChIKeyKKPJADCGGGAEAJ-UHFFFAOYSA-N
MW349.58 g/mol
LogP5.24
Rot. Bonds15

About 4-(dimethylamino)hexadecane-4-sulfonic acid

4-(dimethylamino)hexadecane-4-sulfonic acid (PubChem CID 118305932) has the molecular formula C18H39NO3S and a molecular weight of 349.58 g/mol. Its IUPAC name is 4-(dimethylamino)hexadecane-4-sulfonic acid.

Molecular Properties

Compound Name4-(dimethylamino)hexadecane-4-sulfonic acid
PubChem CID118305932
Molecular FormulaC18H39NO3S
Molecular Weight349.58 g/mol
Exact Mass349.27
IUPAC Name4-(dimethylamino)hexadecane-4-sulfonic acid
SMILESCCCCCCCCCCCCC(CCC)(N(C)C)S(=O)(=O)O
InChIInChI=1S/C18H39NO3S/c1-5-7-8-9-10-11-12-13-14-15-17-18(16-6-2,19(3)4)23(20,21)22/h5-17H2,1-4H3,(H,20,21,22)
InChIKeyKKPJADCGGGAEAJ-UHFFFAOYSA-N
XLogP5.24
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.58
LogP ≤ 55.24
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

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tricosane;trifluoromethanesulfonic acid
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sulfuric acid;tridecane
CID 91872702
13-dodecylpentacosan-13-amine;sulfuric acid
CID 173210525
8-heptylpentadecan-8-amine;sulfuric acid
CID 173205041
9-octylheptadecan-9-ylphosphane;trifluoromethanesulfonic acid
CID 173110087
sodium;sulfuric acid;tetradecane
CID 170922474
2-decyl-2-sulfobutanedioic acid
CID 19078855
8-fluorononadecane-8-sulfonic acid;N-methylmethanamine
CID 175161688
12-fluorotriacontane-12-sulfonic acid;N-methylmethanamine
CID 175529094

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)hexadecane-4-sulfonic acid?
The IUPAC name of 4-(dimethylamino)hexadecane-4-sulfonic acid (CID 118305932) is 4-(dimethylamino)hexadecane-4-sulfonic acid.
What is the SMILES notation for 4-(dimethylamino)hexadecane-4-sulfonic acid?
The canonical SMILES for 4-(dimethylamino)hexadecane-4-sulfonic acid is CCCCCCCCCCCCC(CCC)(N(C)C)S(=O)(=O)O.
What is the InChIKey of 4-(dimethylamino)hexadecane-4-sulfonic acid?
The InChIKey is KKPJADCGGGAEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NO3S/c1-5-7-8-9-10-11-12-13-14-15-17-18(16-6-2,19(3)4)23(20,21)22/h5-17H2,1-4H3,(H,20,21,22).
What are the key properties of 4-(dimethylamino)hexadecane-4-sulfonic acid?
4-(dimethylamino)hexadecane-4-sulfonic acid has a molecular weight of 349.58 g/mol, XLogP of 5.24, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)hexadecane-4-sulfonic acid is sourced from PubChem (CID 118305932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).