3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid

C21H41NO4S — CID 25018725

IUPAC3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C21H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-27(24,25)26/h9-10H,2-8,11-20H2,1H3,(H,22,23)(H,24,25,26)/b10-9-
InChIKeyUSVFLPUPDQBCJB-KTKRTIGZSA-N
MW403.63 g/mol
LogP5.42
Rot. Bonds19

About 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid

3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid (PubChem CID 25018725) has the molecular formula C21H41NO4S and a molecular weight of 403.63 g/mol. Its IUPAC name is 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid
PubChem CID25018725
Molecular FormulaC21H41NO4S
Molecular Weight403.63 g/mol
Exact Mass403.28
IUPAC Name3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCCS(=O)(=O)O
InChIInChI=1S/C21H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-27(24,25)26/h9-10H,2-8,11-20H2,1H3,(H,22,23)(H,24,25,26)/b10-9-
InChIKeyUSVFLPUPDQBCJB-KTKRTIGZSA-N
XLogP5.42
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.63
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid (CID 25018725) is 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid?
The InChIKey is USVFLPUPDQBCJB-KTKRTIGZSA-N. The full InChI is InChI=1S/C21H41NO4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(23)22-19-17-20-27(24,25)26/h9-10H,2-8,11-20H2,1H3,(H,22,23)(H,24,25,26)/b10-9-.
What are the key properties of 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid?
3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid has a molecular weight of 403.63 g/mol, XLogP of 5.42, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(Z)-octadec-9-enoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 25018725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).