2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate

C42H89NO5S — CID 174822517

IUPAC2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)C(C)(O)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H86NO.CH4O4S/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(5,41(4,43)8-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;1-5-6(2,3)4/h43H,6-40H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDQOMXERZSVKIQJ-UHFFFAOYSA-M
MW720.24 g/mol
LogP13.17
Rot. Bonds37

About 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate

2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate (PubChem CID 174822517) has the molecular formula C42H89NO5S and a molecular weight of 720.24 g/mol. Its IUPAC name is 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate.

Molecular Properties

Compound Name2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate
PubChem CID174822517
Molecular FormulaC42H89NO5S
Molecular Weight720.24 g/mol
Exact Mass719.65
IUPAC Name2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)C(C)(O)CC.COS(=O)(=O)[O-]
InChIInChI=1S/C41H86NO.CH4O4S/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(5,41(4,43)8-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;1-5-6(2,3)4/h43H,6-40H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKeyDQOMXERZSVKIQJ-UHFFFAOYSA-M
XLogP13.17
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.24
LogP ≤ 513.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
azane;methyl sulfate;trimethyl(tetradecyl)azanium
CID 172859369
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690
ethyl-dihexadecyl-hydroxyazanium;methyl sulfate
CID 22121726
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
(2-hydroxy-3-octadecoxypropyl)-dimethyl-octadecylazanium;methyl sulfate
CID 88503358
methyl sulfate;trimethyl(3-oxotetradecyl)azanium
CID 156768966
3-hydroxypropyl-dimethyl-[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 139978483
heptadecyl(trimethyl)azanium;hydrogen sulfate
CID 172690127
hexyl(trimethyl)azanium;hydrogen sulfate
CID 44721199
methyl sulfate;undecylazanium
CID 18691759

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate?
The IUPAC name of 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate (CID 174822517) is 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate.
What is the SMILES notation for 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate?
The canonical SMILES for 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate is CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)C(C)(O)CC.COS(=O)(=O)[O-].
What is the InChIKey of 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate?
The InChIKey is DQOMXERZSVKIQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H86NO.CH4O4S/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-42(5,41(4,43)8-3)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2;1-5-6(2,3)4/h43H,6-40H2,1-5H3;1H3,(H,2,3,4)/q+1;/p-1.
What are the key properties of 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate?
2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate has a molecular weight of 720.24 g/mol, XLogP of 13.17, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutan-2-yl-methyl-dioctadecylazanium;methyl sulfate is sourced from PubChem (CID 174822517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).