2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

C36H72N3O7S+ — CID 162051324

IUPAC2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCC(O)C[N+](C)(C)CCCCC(=O)CCCCCCC/C=C/CCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C36H71N3O7S/c1-6-33(40)30-38(2,3)28-22-21-25-34(41)24-19-17-15-13-11-9-7-8-10-12-14-16-18-20-26-36(43)37-27-23-29-39(4,5)31-35(42)32-47(44,45)46/h7-8,33,35,40,42H,6,9-32H2,1-5H3/p+1/b8-7+
InChIKeyYYOVTEIAVDADLA-BQYQJAHWSA-O
MW691.05 g/mol
LogP5.08
Rot. Bonds32

About 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate

2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 162051324) has the molecular formula C36H72N3O7S+ and a molecular weight of 691.05 g/mol. Its IUPAC name is 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID162051324
Molecular FormulaC36H72N3O7S+
Molecular Weight691.05 g/mol
Exact Mass690.51
IUPAC Name2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCC(O)C[N+](C)(C)CCCCC(=O)CCCCCCC/C=C/CCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-]
InChIInChI=1S/C36H71N3O7S/c1-6-33(40)30-38(2,3)28-22-21-25-34(41)24-19-17-15-13-11-9-7-8-10-12-14-16-18-20-26-36(43)37-27-23-29-39(4,5)31-35(42)32-47(44,45)46/h7-8,33,35,40,42H,6,9-32H2,1-5H3/p+1/b8-7+
InChIKeyYYOVTEIAVDADLA-BQYQJAHWSA-O
XLogP5.08
TPSA143.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds32
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.05
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-[2-[[(Z,12R)-12-hydroxyoctadec-9-enoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 177185433
3-(heptadecanoylamino)propyl-[3-[3-(heptadecanoylamino)propyl-dimethylazaniumyl]-2-hydroxypropyl]-dimethylazanium dichloride
CID 175685738
ethanamine;ethyl-dimethyl-[3-[[(Z)-octadec-9-enoyl]amino]propyl]azanium;hydrogen sulfate
CID 175037916
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
4-[3-(hexadecanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate
CID 59639243
3-[[(Z)-docos-13-enoyl]amino]propyl-ethyl-dimethylazanium;ethyl sulfate
CID 175020927
[3-[bis[3-[dimethyl-[3-(nonanoylamino)propyl]azaniumyl]-2-hydroxypropoxy]-oxidophosphaniumyl]oxy-2-hydroxypropyl]-dimethyl-[3-(nonanoylamino)propyl]azanium
CID 102402132
2-[3-[[(Z)-docos-13-enoyl]amino]propyl-dimethylazaniumyl]acetate
CID 76962055
3-[[(12R)-12-hydroxyoctadec-9-enoyl]amino]propyl-trimethylazanium
CID 91586213
trimethyl-[3-[[(E)-octadec-9-enoyl]amino]propyl]azanium
CID 6437413
2-hydroxyethyl-dimethyl-[3-(octadec-9-enoylamino)propyl]azanium chloride
CID 173166398
3-(docos-13-enoylamino)propyl-(2-hydroxyethyl)-dimethylazanium chloride
CID 172878498

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate (CID 162051324) is 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is CCC(O)C[N+](C)(C)CCCCC(=O)CCCCCCC/C=C/CCCCCCCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is YYOVTEIAVDADLA-BQYQJAHWSA-O. The full InChI is InChI=1S/C36H71N3O7S/c1-6-33(40)30-38(2,3)28-22-21-25-34(41)24-19-17-15-13-11-9-7-8-10-12-14-16-18-20-26-36(43)37-27-23-29-39(4,5)31-35(42)32-47(44,45)46/h7-8,33,35,40,42H,6,9-32H2,1-5H3/p+1/b8-7+.
What are the key properties of 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate?
2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 691.05 g/mol, XLogP of 5.08, 32 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[3-[[(E)-22-[2-hydroxybutyl(dimethyl)azaniumyl]-18-oxodocos-9-enoyl]amino]propyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 162051324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).