(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate

C42H89NO6S — CID 88503358

IUPAC(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H86NO2.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(3,4)39-41(43)40-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h41,43H,5-40H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHKHXFAYFZSLLJM-UHFFFAOYSA-M
MW736.24 g/mol
LogP12.06
Rot. Bonds39

About (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate

(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate (PubChem CID 88503358) has the molecular formula C42H89NO6S and a molecular weight of 736.24 g/mol. Its IUPAC name is (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate.

Molecular Properties

Compound Name(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
PubChem CID88503358
Molecular FormulaC42H89NO6S
Molecular Weight736.24 g/mol
Exact Mass735.64
IUPAC Name(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCCOCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H86NO2.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(3,4)39-41(43)40-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h41,43H,5-40H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyHKHXFAYFZSLLJM-UHFFFAOYSA-M
XLogP12.06
TPSA95.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.24
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

(3-dodecoxy-2-hydroxypropyl)-[4-[(3-dodecoxy-2-hydroxypropyl)-dimethylazaniumyl]butyl]-dimethylazanium dibromide
CID 175686312
hexadecyl-[3-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685376
hexadecyl-[3-[2-[2-[3-[hexadecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium
CID 175685678
dodecyl-[3-[2-[3-[dodecyl(dimethyl)azaniumyl]-2-hydroxypropoxy]ethoxy]-2-hydroxypropyl]-dimethylazanium dibromide
CID 175684984
(2-hydroxy-3-octadecoxypropyl)-dimethyl-[(Z)-octadec-9-enyl]azanium chloride
CID 88657652
dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
3-[dimethyl(pentadecyl)azaniumyl]-2-hydroxypropane-1-sulfonate
CID 172838787
dodecyl-[2-hydroxy-3-(3-hydroxysulfanylpropoxy)propyl]-dimethylazanium
CID 89331810
magnesium bis((3-dodecoxy-2-hydroxypropyl) sulfate)
CID 139033056
(3-butoxy-2-hydroxypropyl)-dimethyl-(4-oxopentadecyl)azanium acetate
CID 159624077
azane;bis(2-hydroxyethyl)-(2-hydroxy-3-tetradecoxypropyl)-methylazanium;ethyl sulfate
CID 173372247
(3-dodecoxy-2-hydroxypropyl)-trimethylazanium chloride
CID 86243846

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate?
The IUPAC name of (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate (CID 88503358) is (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate.
What is the SMILES notation for (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate?
The canonical SMILES for (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate is CCCCCCCCCCCCCCCCCCOCC(O)C[N+](C)(C)CCCCCCCCCCCCCCCCCC.COS(=O)(=O)[O-].
What is the InChIKey of (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate?
The InChIKey is HKHXFAYFZSLLJM-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H86NO2.CH4O4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(3,4)39-41(43)40-44-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h41,43H,5-40H2,1-4H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate?
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate has a molecular weight of 736.24 g/mol, XLogP of 12.06, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate is sourced from PubChem (CID 88503358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).