4-(nonadecanoylamino)butane-1-sulfonic acid

C23H47NO4S — CID 101284415

IUPAC4-(nonadecanoylamino)butane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC(=O)NCCCCS(=O)(=O)O
InChIInChI=1S/C23H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)24-21-18-19-22-29(26,27)28/h2-22H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyILCAEDGTHGEDML-UHFFFAOYSA-N
MW433.70 g/mol
LogP6.42
Rot. Bonds22

About 4-(nonadecanoylamino)butane-1-sulfonic acid

4-(nonadecanoylamino)butane-1-sulfonic acid (PubChem CID 101284415) has the molecular formula C23H47NO4S and a molecular weight of 433.70 g/mol. Its IUPAC name is 4-(nonadecanoylamino)butane-1-sulfonic acid.

Molecular Properties

Compound Name4-(nonadecanoylamino)butane-1-sulfonic acid
PubChem CID101284415
Molecular FormulaC23H47NO4S
Molecular Weight433.70 g/mol
Exact Mass433.32
IUPAC Name4-(nonadecanoylamino)butane-1-sulfonic acid
SMILESCCCCCCCCCCCCCCCCCCC(=O)NCCCCS(=O)(=O)O
InChIInChI=1S/C23H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)24-21-18-19-22-29(26,27)28/h2-22H2,1H3,(H,24,25)(H,26,27,28)
InChIKeyILCAEDGTHGEDML-UHFFFAOYSA-N
XLogP6.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.70
LogP ≤ 56.42
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

3-(icosanoylamino)propane-1-sulfonic acid
CID 101283712
3-(octanoylamino)propane-1-sulfonic acid
CID 101283667
3-(hexanoylamino)propane-1-sulfonic acid
CID 122611271
4-[[(Z)-octadec-9-enoyl]amino]butane-1-sulfonic acid
CID 101284550
2-(hexanoylamino)ethanesulfonic acid
CID 2245940
3-[[(Z)-docos-13-enoyl]amino]propane-1-sulfonic acid
CID 101283868
N-[7-(dodecanoylamino)heptyl]dodecanamide
CID 4580774
N-nonyltridecanamide
CID 154228217
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664

Frequently Asked Questions

What is the IUPAC name of 4-(nonadecanoylamino)butane-1-sulfonic acid?
The IUPAC name of 4-(nonadecanoylamino)butane-1-sulfonic acid (CID 101284415) is 4-(nonadecanoylamino)butane-1-sulfonic acid.
What is the SMILES notation for 4-(nonadecanoylamino)butane-1-sulfonic acid?
The canonical SMILES for 4-(nonadecanoylamino)butane-1-sulfonic acid is CCCCCCCCCCCCCCCCCCC(=O)NCCCCS(=O)(=O)O.
What is the InChIKey of 4-(nonadecanoylamino)butane-1-sulfonic acid?
The InChIKey is ILCAEDGTHGEDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H47NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(25)24-21-18-19-22-29(26,27)28/h2-22H2,1H3,(H,24,25)(H,26,27,28).
What are the key properties of 4-(nonadecanoylamino)butane-1-sulfonic acid?
4-(nonadecanoylamino)butane-1-sulfonic acid has a molecular weight of 433.70 g/mol, XLogP of 6.42, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(nonadecanoylamino)butane-1-sulfonic acid is sourced from PubChem (CID 101284415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).