sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate

C21H40NNaO4S — CID 87788287

IUPACsodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCC(C)C(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21(23)22-18-19-27(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-;
InChIKeyQCOLZVZRQZSFEA-GMFCBQQYSA-M
MW425.61 g/mol
LogP1.94
Rot. Bonds18

About sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate

sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate (PubChem CID 87788287) has the molecular formula C21H40NNaO4S and a molecular weight of 425.61 g/mol. Its IUPAC name is sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate.

Molecular Properties

Compound Namesodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate
PubChem CID87788287
Molecular FormulaC21H40NNaO4S
Molecular Weight425.61 g/mol
Exact Mass425.26
IUPAC Namesodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCC(C)C(=O)NCCS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21(23)22-18-19-27(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-;
InChIKeyQCOLZVZRQZSFEA-GMFCBQQYSA-M
XLogP1.94
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 ≤ 51.94
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 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate?
The IUPAC name of sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate (CID 87788287) is sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate.
What is the SMILES notation for sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate?
The canonical SMILES for sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate is CCCCCCCC/C=C\CCCCCCC(C)C(=O)NCCS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate?
The InChIKey is QCOLZVZRQZSFEA-GMFCBQQYSA-M. The full InChI is InChI=1S/C21H41NO4S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21(23)22-18-19-27(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 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate?
sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate has a molecular weight of 425.61 g/mol, XLogP of 1.94, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[[(Z)-2-methyloctadec-9-enoyl]amino]ethanesulfonate is sourced from PubChem (CID 87788287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).