dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate

C40H85NO6S — CID 139965671

IUPACdihydroxy(2-octadecylicosyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C[NH+](O)O.CCOS(=O)(=O)[O-]
InChIInChI=1S/C38H79NO2.C2H6O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-6-7(3,4)5/h38,40-41H,3-37H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyGBFDABXFVHWAIV-UHFFFAOYSA-N
MW708.19 g/mol
LogP12.05
Rot. Bonds38

About dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate

dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate (PubChem CID 139965671) has the molecular formula C40H85NO6S and a molecular weight of 708.19 g/mol. Its IUPAC name is dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate.

Molecular Properties

Compound Namedihydroxy(2-octadecylicosyl)azanium;ethyl sulfate
PubChem CID139965671
Molecular FormulaC40H85NO6S
Molecular Weight708.19 g/mol
Exact Mass707.61
IUPAC Namedihydroxy(2-octadecylicosyl)azanium;ethyl sulfate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C[NH+](O)O.CCOS(=O)(=O)[O-]
InChIInChI=1S/C38H79NO2.C2H6O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-6-7(3,4)5/h38,40-41H,3-37H2,1-2H3;2H2,1H3,(H,3,4,5)
InChIKeyGBFDABXFVHWAIV-UHFFFAOYSA-N
XLogP12.05
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.19
LogP ≤ 512.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl sulfate;14-methylpentadecylazanium
CID 139977757
3-Hexadecylnonadecylazanium;methyl sulfate
CID 140412740
Methyl sulfate;2-octadecylicosylazanium
CID 158226711
2-Hexadecylnonadecan-1-amine;methyl hydrogen sulfate
CID 173140173
Ethyl hydrogen sulfate;3-methylhexadecan-1-amine
CID 173921581
Ethyl hydrogen sulfate;3-methyltetradecan-1-amine
CID 173921624
Ethyl hydrogen sulfate;3-methyldodecan-1-amine
CID 173921760
Methyl hydrogen sulfate;2-octadecylicosan-1-amine
CID 175117138
2-Hexadecylnonadecylazanium;methyl sulfate
CID 18506356

Frequently Asked Questions

What is the IUPAC name of dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate?
The IUPAC name of dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate (CID 139965671) is dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate.
What is the SMILES notation for dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate?
The canonical SMILES for dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)C[NH+](O)O.CCOS(=O)(=O)[O-].
What is the InChIKey of dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate?
The InChIKey is GBFDABXFVHWAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H79NO2.C2H6O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38(37-39(40)41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-6-7(3,4)5/h38,40-41H,3-37H2,1-2H3;2H2,1H3,(H,3,4,5).
What are the key properties of dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate?
dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate has a molecular weight of 708.19 g/mol, XLogP of 12.05, 38 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(2-octadecylicosyl)azanium;ethyl sulfate is sourced from PubChem (CID 139965671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).