bis(dimethyl-octadecyl-phenylazanium);sulfate

C52H96N2O4S — CID 67908951

IUPACbis(dimethyl-octadecyl-phenylazanium);sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.CCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C26H48N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(2,3)26-23-20-19-21-24-26;1-5(2,3)4/h2*19-21,23-24H,4-18,22,25H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyGGACXGHMBQPGLC-UHFFFAOYSA-L
MW845.42 g/mol
LogP15.69
Rot. Bonds36

About bis(dimethyl-octadecyl-phenylazanium);sulfate

bis(dimethyl-octadecyl-phenylazanium);sulfate (PubChem CID 67908951) has the molecular formula C52H96N2O4S and a molecular weight of 845.42 g/mol. Its IUPAC name is bis(dimethyl-octadecyl-phenylazanium);sulfate.

Molecular Properties

Compound Namebis(dimethyl-octadecyl-phenylazanium);sulfate
PubChem CID67908951
Molecular FormulaC52H96N2O4S
Molecular Weight845.42 g/mol
Exact Mass844.71
IUPAC Namebis(dimethyl-octadecyl-phenylazanium);sulfate
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.CCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.O=S(=O)([O-])[O-]
InChIInChI=1S/2C26H48N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(2,3)26-23-20-19-21-24-26;1-5(2,3)4/h2*19-21,23-24H,4-18,22,25H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2
InChIKeyGGACXGHMBQPGLC-UHFFFAOYSA-L
XLogP15.69
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.42
LogP ≤ 515.69
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

dimethyl-octyl-phenylazanium
CID 54404840
dimethyl-pentadecyl-phenylazanium chloride
CID 70606741
dodecyl-dimethyl-phenylazanium hydroxide
CID 70585680
diethyl-phenyl-tetradecylazanium;dimethyl-phenyl-tetradecylazanium;dihydroxide
CID 21316097
dimethyl-octadec-9-enyl-phenylazanium
CID 123303773
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]phenyl]-dimethylazanium
CID 101113439
dimethyl-octadecyl-(4-phenoxyphenyl)azanium
CID 118035898
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
methyl-phenyl-di(tridecyl)azanium
CID 90292596
methyl-dioctadecyl-phenylazanium chloride
CID 157489990
N-methyl-N-pentylbenzeneamine oxide
CID 100944346
triphenyl(undecyl)azanium
CID 69395784

Frequently Asked Questions

What is the IUPAC name of bis(dimethyl-octadecyl-phenylazanium);sulfate?
The IUPAC name of bis(dimethyl-octadecyl-phenylazanium);sulfate (CID 67908951) is bis(dimethyl-octadecyl-phenylazanium);sulfate.
What is the SMILES notation for bis(dimethyl-octadecyl-phenylazanium);sulfate?
The canonical SMILES for bis(dimethyl-octadecyl-phenylazanium);sulfate is CCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.CCCCCCCCCCCCCCCCCC[N+](C)(C)c1ccccc1.O=S(=O)([O-])[O-].
What is the InChIKey of bis(dimethyl-octadecyl-phenylazanium);sulfate?
The InChIKey is GGACXGHMBQPGLC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H48N.H2O4S/c2*1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-27(2,3)26-23-20-19-21-24-26;1-5(2,3)4/h2*19-21,23-24H,4-18,22,25H2,1-3H3;(H2,1,2,3,4)/q2*+1;/p-2.
What are the key properties of bis(dimethyl-octadecyl-phenylazanium);sulfate?
bis(dimethyl-octadecyl-phenylazanium);sulfate has a molecular weight of 845.42 g/mol, XLogP of 15.69, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dimethyl-octadecyl-phenylazanium);sulfate is sourced from PubChem (CID 67908951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).