2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate

C26H57NO6S — CID 3020911

IUPAC2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[NH2+]C(CC(C)O)CC(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C25H53NO2.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-25(21-23(2)27)22-24(3)28;1-5-6(2,3)4/h23-28H,4-22H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBGRQFYCZFVMCKU-UHFFFAOYSA-N
MW511.81 g/mol
LogP4.81
Rot. Bonds23

About 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate

2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate (PubChem CID 3020911) has the molecular formula C26H57NO6S and a molecular weight of 511.81 g/mol. Its IUPAC name is 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate.

Molecular Properties

Compound Name2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate
PubChem CID3020911
Molecular FormulaC26H57NO6S
Molecular Weight511.81 g/mol
Exact Mass511.39
IUPAC Name2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[NH2+]C(CC(C)O)CC(C)O.COS(=O)(=O)[O-]
InChIInChI=1S/C25H53NO2.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-25(21-23(2)27)22-24(3)28;1-5-6(2,3)4/h23-28H,4-22H2,1-3H3;1H3,(H,2,3,4)
InChIKeyBGRQFYCZFVMCKU-UHFFFAOYSA-N
XLogP4.81
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.81
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
bis(2-hydroxypropyl)azanium;methyl sulfate
CID 141218286
methyl sulfate;undecylazanium
CID 18691759
methyl sulfate;nonadecylsulfanium
CID 160994497
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
dimethylazanium;dimethyl(octadecyl)azanium;methyl sulfate;chloride
CID 159449901
ethyl(propyl)azanium;methyl sulfate
CID 139650778
hexyl(dimethyl)sulfanium;methyl sulfate
CID 88683153
2,2-dihydroxyethyl(octadecyl)azanium;propane-1-sulfonate
CID 88776127
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate?
The IUPAC name of 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate (CID 3020911) is 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate.
What is the SMILES notation for 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate?
The canonical SMILES for 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate is CCCCCCCCCCCCCCCCCC[NH2+]C(CC(C)O)CC(C)O.COS(=O)(=O)[O-].
What is the InChIKey of 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate?
The InChIKey is BGRQFYCZFVMCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H53NO2.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26-25(21-23(2)27)22-24(3)28;1-5-6(2,3)4/h23-28H,4-22H2,1-3H3;1H3,(H,2,3,4).
What are the key properties of 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate?
2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate has a molecular weight of 511.81 g/mol, XLogP of 4.81, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxyheptan-4-yl(octadecyl)azanium;methyl sulfate is sourced from PubChem (CID 3020911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).