sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate

C21H40NNaO4S — CID 88519090

IUPACsodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(2)27(24,25)26;/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H,24,25,26);/q;+1/p-1/b11-10-;
InChIKeyUXTAUFQQKIVDPK-GMFCBQQYSA-M
MW425.61 g/mol
LogP2.08
Rot. Bonds18

About sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate

sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate (PubChem CID 88519090) has the molecular formula C21H40NNaO4S and a molecular weight of 425.61 g/mol. Its IUPAC name is sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate.

Molecular Properties

Compound Namesodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate
PubChem CID88519090
Molecular FormulaC21H40NNaO4S
Molecular Weight425.61 g/mol
Exact Mass425.26
IUPAC Namesodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(2)27(24,25)26;/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H,24,25,26);/q;+1/p-1/b11-10-;
InChIKeyUXTAUFQQKIVDPK-GMFCBQQYSA-M
XLogP2.08
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate?
The IUPAC name of sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate (CID 88519090) is sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate.
What is the SMILES notation for sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate?
The canonical SMILES for sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate is CCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate?
The InChIKey is UXTAUFQQKIVDPK-GMFCBQQYSA-M. The full InChI is InChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(23)22-19-20(2)27(24,25)26;/h10-11,20H,3-9,12-19H2,1-2H3,(H,22,23)(H,24,25,26);/q;+1/p-1/b11-10-;.
What are the key properties of sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate?
sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate has a molecular weight of 425.61 g/mol, XLogP of 2.08, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[[(Z)-octadec-9-enoyl]amino]propane-2-sulfonate is sourced from PubChem (CID 88519090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).