(3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium

C23H50NO4S+ — CID 102430582

IUPAC(3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(CO)S(=O)(=O)O
InChIInChI=1S/C23H49NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)21-23(22-25)29(26,27)28/h23,25H,4-22H2,1-3H3/p+1
InChIKeyQHCMOFUKJGPBCW-UHFFFAOYSA-O
MW436.72 g/mol
LogP5.57
Rot. Bonds21

About (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium

(3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium (PubChem CID 102430582) has the molecular formula C23H50NO4S+ and a molecular weight of 436.72 g/mol. Its IUPAC name is (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium.

Molecular Properties

Compound Name(3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium
PubChem CID102430582
Molecular FormulaC23H50NO4S+
Molecular Weight436.72 g/mol
Exact Mass436.35
IUPAC Name(3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CC(CO)S(=O)(=O)O
InChIInChI=1S/C23H49NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)21-23(22-25)29(26,27)28/h23,25H,4-22H2,1-3H3/p+1
InChIKeyQHCMOFUKJGPBCW-UHFFFAOYSA-O
XLogP5.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.72
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734
dimethyl(dioctadecyl)azanium;methanesulfonic acid
CID 18186056
[4-[dimethyl(tetradecyl)azaniumyl]-2,3-dihydroxybutyl]-dimethyl-tetradecylazanium
CID 101147257
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
ethyl-dimethyl-octadecylazanium;sulfuric acid
CID 90169369
2-(hydroxymethyl)butyl-dimethyl-tetradecylazanium
CID 121392344
decyl-(2-hydroxydodecyl)-dimethylazanium
CID 10072473
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
dodecyl-ethyl-dimethylazanium;methanesulfonic acid
CID 87724332
dimethyl-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159789
dimethyl-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]-tetradecylazanium
CID 98159786

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium?
The IUPAC name of (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium (CID 102430582) is (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium.
What is the SMILES notation for (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium?
The canonical SMILES for (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CC(CO)S(=O)(=O)O.
What is the InChIKey of (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium?
The InChIKey is QHCMOFUKJGPBCW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H49NO4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(2,3)21-23(22-25)29(26,27)28/h23,25H,4-22H2,1-3H3/p+1.
What are the key properties of (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium?
(3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium has a molecular weight of 436.72 g/mol, XLogP of 5.57, 21 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-sulfopropyl)-dimethyl-octadecylazanium is sourced from PubChem (CID 102430582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).