sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide

C25H50N2NaO6S+ — CID 133065551

About sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide

sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide (PubChem CID 133065551) has the molecular formula C25H50N2NaO6S+ and a molecular weight of 529.74 g/mol. Its IUPAC name is sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide.

Molecular Properties

• Compound Name: sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide
• PubChem CID: 133065551
• Molecular Formula: C25H50N2NaO6S+
• Molecular Weight: 529.74 g/mol
• Exact Mass: 529.33
• IUPAC Name: sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide
• SMILES: CCCCCCCCCCCCCCC/C=C/C1=NCC[N+]1(CCO)CC(O)CS(=O)(=O)O.[Na+].[OH-]
• InChI: InChI=1S/C25H48N2O5S.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-26-18-19-27(25,20-21-28)22-24(29)23-33(30,31)32;;/h16-17,24,28-29H,2-15,18-23H2,1H3;;1H2/q;+1;/b17-16+
• InChIKey: VUAGQMZCWSBMDT-WXIBIURSSA-N
• XLogP: 1.32
• TPSA: 137.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.74
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide?

The IUPAC name of sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide (CID 133065551) is sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide.

What is the SMILES notation for sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide?

The canonical SMILES for sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide is CCCCCCCCCCCCCCC/C=C/C1=NCC[N+]1(CCO)CC(O)CS(=O)(=O)O.[Na+].[OH-].

What is the InChIKey of sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide?

The InChIKey is VUAGQMZCWSBMDT-WXIBIURSSA-N. The full InChI is InChI=1S/C25H48N2O5S.Na.H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-26-18-19-27(25,20-21-28)22-24(29)23-33(30,31)32;;/h16-17,24,28-29H,2-15,18-23H2,1H3;;1H2/q;+1;/b17-16+;;.

What are the key properties of sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide?

sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide has a molecular weight of 529.74 g/mol, XLogP of 1.32, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-[2-[(E)-heptadec-1-enyl]-1-(2-hydroxyethyl)-4,5-dihydroimidazol-1-ium-1-yl]-2-hydroxypropane-1-sulfonic acid;hydroxide is sourced from PubChem (CID 133065551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).