chloro sulfate;dimethyl(dioctadecyl)azanium

C38H80ClNO4S — CID 178077775

IUPACchloro sulfate;dimethyl(dioctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])OCl
InChIInChI=1S/C38H80N.ClHO4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-38H2,1-4H3;(H,2,3,4)/q+1;/p-1
InChIKeyNPCWVPRWYGXOBI-UHFFFAOYSA-M
MW682.58 g/mol
LogP13.20
Rot. Bonds35

About chloro sulfate;dimethyl(dioctadecyl)azanium

chloro sulfate;dimethyl(dioctadecyl)azanium (PubChem CID 178077775) has the molecular formula C38H80ClNO4S and a molecular weight of 682.58 g/mol. Its IUPAC name is chloro sulfate;dimethyl(dioctadecyl)azanium.

Molecular Properties

Compound Namechloro sulfate;dimethyl(dioctadecyl)azanium
PubChem CID178077775
Molecular FormulaC38H80ClNO4S
Molecular Weight682.58 g/mol
Exact Mass681.55
IUPAC Namechloro sulfate;dimethyl(dioctadecyl)azanium
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])OCl
InChIInChI=1S/C38H80N.ClHO4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-38H2,1-4H3;(H,2,3,4)/q+1;/p-1
InChIKeyNPCWVPRWYGXOBI-UHFFFAOYSA-M
XLogP13.20
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.58
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dihexadecyl(dimethyl)azanium;methyl sulfate
CID 22035523
didecyl(dimethyl)azanium sulfate
CID 21195390
decyl-hexyl-dimethylazanium;hydron;sulfate
CID 134207388
didecyl(dimethyl)azanium;hydrogen sulfate
CID 11618701
butyl-dimethyl-octylazanium;hydrogen sulfate
CID 122481748
azane;didecyl(dimethyl)azanium;hydrogen sulfate;sulfuric acid
CID 174851908
3-[dimethyl(undecyl)azaniumyl]propane-1-sulfonate
CID 177400937
4-[dimethyl(pentadecyl)azaniumyl]butane-1-sulfonate
CID 59502469
2-[dimethyl(octadecyl)azaniumyl]ethanesulfonate
CID 15047029
dimethyl-bis[(Z)-octadec-9-enyl]azanium;methyl sulfate
CID 87485636
didecyl(dimethyl)azanium;sulfuric acid
CID 174764452
dimethyl(dioctadecyl)azanium;sulfuric acid
CID 87145734

Frequently Asked Questions

What is the IUPAC name of chloro sulfate;dimethyl(dioctadecyl)azanium?
The IUPAC name of chloro sulfate;dimethyl(dioctadecyl)azanium (CID 178077775) is chloro sulfate;dimethyl(dioctadecyl)azanium.
What is the SMILES notation for chloro sulfate;dimethyl(dioctadecyl)azanium?
The canonical SMILES for chloro sulfate;dimethyl(dioctadecyl)azanium is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC.O=S(=O)([O-])OCl.
What is the InChIKey of chloro sulfate;dimethyl(dioctadecyl)azanium?
The InChIKey is NPCWVPRWYGXOBI-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H80N.ClHO4S/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39(3,4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;1-5-6(2,3)4/h5-38H2,1-4H3;(H,2,3,4)/q+1;/p-1.
What are the key properties of chloro sulfate;dimethyl(dioctadecyl)azanium?
chloro sulfate;dimethyl(dioctadecyl)azanium has a molecular weight of 682.58 g/mol, XLogP of 13.20, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro sulfate;dimethyl(dioctadecyl)azanium is sourced from PubChem (CID 178077775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).