bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate

C78H164N2O6S — CID 175018005

IUPACbis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C39H82NO.H2O4S/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39-41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h2*41H,4-39H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyKCQJWFMEUXRLCU-UHFFFAOYSA-L
MW1258.24 g/mol
LogP24.56
Rot. Bonds72

About bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate

bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate (PubChem CID 175018005) has the molecular formula C78H164N2O6S and a molecular weight of 1258.24 g/mol. Its IUPAC name is bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate.

Molecular Properties

Compound Namebis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
PubChem CID175018005
Molecular FormulaC78H164N2O6S
Molecular Weight1258.24 g/mol
Exact Mass1257.23
IUPAC Namebis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-]
InChIInChI=1S/2C39H82NO.H2O4S/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39-41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h2*41H,4-39H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyKCQJWFMEUXRLCU-UHFFFAOYSA-L
XLogP24.56
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001258.24
LogP ≤ 524.56
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

bis(bis(2-hydroxyethyl)-methyl-[(Z)-octadec-9-enyl]azanium);sulfate
CID 139902801
bis(decyl-methyl-dioctylazanium);sulfate
CID 175748947
hexyl-(2-hydroxyethyl)-methyl-pentylazanium
CID 139954665
bis(2-hydroxyethyl)-methyl-octadecylazanium hydroxide
CID 139772674
2-hydroxyethyl-methyl-dioctadecylazanium bromide
CID 14068061
bis(hexadecyl-tris(2-hydroxyethyl)azanium);sulfate
CID 139970602
bis(2-hydroxyethyl)-methyl-octadecylazanium;dimethyl sulfate
CID 87899809
methanol;bis(tributyl(methyl)azanium);sulfate
CID 173098043
ethyl-(2-hydroxyethyl)-methyl-pentylazanium;methyl sulfate
CID 174657208
bis(trifluoromethylsulfonyl)azanide;dodecyl-bis(2-hydroxyethyl)-methylazanium
CID 141217234
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
ethyl-hexyl-(2-hydroxyethyl)-methylazanium
CID 150177845

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate?
The IUPAC name of bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate (CID 175018005) is bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate.
What is the SMILES notation for bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate?
The canonical SMILES for bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate is CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(CCO)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate?
The InChIKey is KCQJWFMEUXRLCU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C39H82NO.H2O4S/c2*1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-40(3,38-39-41)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-5(2,3)4/h2*41H,4-39H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate?
bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate has a molecular weight of 1258.24 g/mol, XLogP of 24.56, 72 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxyethyl-methyl-dioctadecylazanium);sulfate is sourced from PubChem (CID 175018005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).