bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate

C25H56NO6S+ — CID 87899809

IUPACbis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.COS(=O)(=O)OC
InChIInChI=1S/C23H50NO2.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;1-5-7(3,4)6-2/h25-26H,3-23H2,1-2H3;1-2H3/q+1;
InChIKeyIRHRDTKTYUWXMT-UHFFFAOYSA-N
MW498.79 g/mol
LogP5.20
Rot. Bonds23

About bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate

bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate (PubChem CID 87899809) has the molecular formula C25H56NO6S+ and a molecular weight of 498.79 g/mol. Its IUPAC name is bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate.

Molecular Properties

Compound Namebis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate
PubChem CID87899809
Molecular FormulaC25H56NO6S+
Molecular Weight498.79 g/mol
Exact Mass498.38
IUPAC Namebis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.COS(=O)(=O)OC
InChIInChI=1S/C23H50NO2.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;1-5-7(3,4)6-2/h25-26H,3-23H2,1-2H3;1-2H3/q+1;
InChIKeyIRHRDTKTYUWXMT-UHFFFAOYSA-N
XLogP5.20
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 55.20
H-Bond Donors ≤ 52
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'}

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Related Compounds

bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
CID 175018005
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
bis(trifluoromethylsulfonyl)azanide;dodecyl-bis(2-hydroxyethyl)-methylazanium
CID 141217234
bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
4-hydroxybutyl-methyl-dioctylazanium
CID 139954399
4-hydroxybutyl-methyl-di(nonyl)azanium
CID 139956311
methyl sulfate;tris(2-hydroxyethyl)-octadecylazanium
CID 158435690

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate?
The IUPAC name of bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate (CID 87899809) is bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate.
What is the SMILES notation for bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate?
The canonical SMILES for bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate is CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCO.COS(=O)(=O)OC.
What is the InChIKey of bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate?
The InChIKey is IRHRDTKTYUWXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H50NO2.C2H6O4S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(2,20-22-25)21-23-26;1-5-7(3,4)6-2/h25-26H,3-23H2,1-2H3;1-2H3/q+1;.
What are the key properties of bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate?
bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate has a molecular weight of 498.79 g/mol, XLogP of 5.20, 23 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate is sourced from PubChem (CID 87899809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).