benzenesulfonic acid;methyl(trioctyl)azanium

C31H60NO3S+ — CID 87092563

IUPACbenzenesulfonic acid;methyl(trioctyl)azanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C25H54N.C6H6O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;7-10(8,9)6-4-2-1-3-5-6/h5-25H2,1-4H3;1-5H,(H,7,8,9)/q+1;
InChIKeyZWGINVVJIVIRKM-UHFFFAOYSA-N
MW526.89 g/mol
LogP9.45
Rot. Bonds22

About benzenesulfonic acid;methyl(trioctyl)azanium

benzenesulfonic acid;methyl(trioctyl)azanium (PubChem CID 87092563) has the molecular formula C31H60NO3S+ and a molecular weight of 526.89 g/mol. Its IUPAC name is benzenesulfonic acid;methyl(trioctyl)azanium.

Molecular Properties

Compound Namebenzenesulfonic acid;methyl(trioctyl)azanium
PubChem CID87092563
Molecular FormulaC31H60NO3S+
Molecular Weight526.89 g/mol
Exact Mass526.43
IUPAC Namebenzenesulfonic acid;methyl(trioctyl)azanium
SMILESCCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C25H54N.C6H6O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;7-10(8,9)6-4-2-1-3-5-6/h5-25H2,1-4H3;1-5H,(H,7,8,9)/q+1;
InChIKeyZWGINVVJIVIRKM-UHFFFAOYSA-N
XLogP9.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.89
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

benzenesulfonic acid;nonane
CID 158294552
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
CID 87344110
benzenesulfonic acid;octan-1-amine
CID 174942315
sodium;benzenesulfonic acid;hexadecane
CID 155229592
benzenesulfonic acid;butan-1-ol
CID 174774031
sodium;benzenesulfonic acid;ethanol;hexadecane
CID 158304342
ethanesulfonic acid;tridodecyl(methyl)azanium
CID 87092522
azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
sodium;benzenesulfonic acid;nonanoate
CID 175280756
benzenesulfonic acid;1-methyl-4-[(4-methylphenyl)methyl]benzene;tridecane
CID 91521840
benzenesulfonate;didecyl(dimethyl)azanium
CID 87092532
benzyl-dimethyl-octadecylazanium;sulfuric acid
CID 87837990

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;methyl(trioctyl)azanium?
The IUPAC name of benzenesulfonic acid;methyl(trioctyl)azanium (CID 87092563) is benzenesulfonic acid;methyl(trioctyl)azanium.
What is the SMILES notation for benzenesulfonic acid;methyl(trioctyl)azanium?
The canonical SMILES for benzenesulfonic acid;methyl(trioctyl)azanium is CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;methyl(trioctyl)azanium?
The InChIKey is ZWGINVVJIVIRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H54N.C6H6O3S/c1-5-8-11-14-17-20-23-26(4,24-21-18-15-12-9-6-2)25-22-19-16-13-10-7-3;7-10(8,9)6-4-2-1-3-5-6/h5-25H2,1-4H3;1-5H,(H,7,8,9)/q+1;.
What are the key properties of benzenesulfonic acid;methyl(trioctyl)azanium?
benzenesulfonic acid;methyl(trioctyl)azanium has a molecular weight of 526.89 g/mol, XLogP of 9.45, 22 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;methyl(trioctyl)azanium is sourced from PubChem (CID 87092563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).