disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate

C24H42NNa2O9S+ — CID 170839821

About disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate

disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate (PubChem CID 170839821) has the molecular formula C24H42NNa2O9S+ and a molecular weight of 566.65 g/mol. Its IUPAC name is disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate.

Molecular Properties

• Compound Name: disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate
• PubChem CID: 170839821
• Molecular Formula: C24H42NNa2O9S+
• Molecular Weight: 566.65 g/mol
• Exact Mass: 566.24
• IUPAC Name: disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate
• SMILES: CCCCCC[C@@H](O)C/C=C\CCCCCCC/C([O-])=N/CCOC(=O)CC(C(=O)O)S(=O)(=O)O.[Na+].[Na+]
• InChI: InChI=1S/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-23(28)19-21(24(29)30)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-1/b12-9-;;/t20-,21?;;/m1../s1
• InChIKey: REIVZOOGBSSPEG-XODZLFDTSA-M
• XLogP: -2.96
• TPSA: 173.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 22
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.65
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate?

The IUPAC name of disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate (CID 170839821) is disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate.

What is the SMILES notation for disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate?

The canonical SMILES for disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate is CCCCCC[C@@H](O)C/C=C\CCCCCCC/C([O-])=N/CCOC(=O)CC(C(=O)O)S(=O)(=O)O.[Na+].[Na+].

What is the InChIKey of disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate?

The InChIKey is REIVZOOGBSSPEG-XODZLFDTSA-M. The full InChI is InChI=1S/C24H43NO9S.2Na/c1-2-3-4-11-14-20(26)15-12-9-7-5-6-8-10-13-16-22(27)25-17-18-34-23(28)19-21(24(29)30)35(31,32)33;;/h9,12,20-21,26H,2-8,10-11,13-19H2,1H3,(H,25,27)(H,29,30)(H,31,32,33);;/q;2*+1/p-1/b12-9-;;/t20-,21?;;/m1../s1.

What are the key properties of disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate?

disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate has a molecular weight of 566.65 g/mol, XLogP of -2.96, 22 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(Z,12R)-N-[2-(3-carboxy-3-sulfopropanoyl)oxyethyl]-12-hydroxyoctadec-9-enimidate is sourced from PubChem (CID 170839821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).