4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium

C38H74NO3S+ — CID 87344110

IUPAC4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C31H66N.C7H8O3S/c1-5-8-11-14-17-20-23-26-29-32(4,30-27-24-21-18-15-12-9-6-2)31-28-25-22-19-16-13-10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-31H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyQBKNLLHGTIIJNT-UHFFFAOYSA-N
MW625.08 g/mol
LogP12.10
Rot. Bonds28

About 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium

4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium (PubChem CID 87344110) has the molecular formula C38H74NO3S+ and a molecular weight of 625.08 g/mol. Its IUPAC name is 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium.

Molecular Properties

Compound Name4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
PubChem CID87344110
Molecular FormulaC38H74NO3S+
Molecular Weight625.08 g/mol
Exact Mass624.54
IUPAC Name4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium
SMILESCCCCCCCCCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C31H66N.C7H8O3S/c1-5-8-11-14-17-20-23-26-29-32(4,30-27-24-21-18-15-12-9-6-2)31-28-25-22-19-16-13-10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-31H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;
InChIKeyQBKNLLHGTIIJNT-UHFFFAOYSA-N
XLogP12.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.08
LogP ≤ 512.10
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

azane;hexadecyl(trimethyl)azanium;4-methylbenzenesulfonic acid
CID 174462919
benzenesulfonic acid;methyl(trioctyl)azanium
CID 87092563
4-hydroxybutyl-methyl-di(undecyl)azanium;4-methylbenzenesulfonate
CID 139956588
hexyl-(3-hydroxypropyl)-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956105
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
chloro-(4-methylphenyl)sulfonylazanide;methyl(trioctyl)azanium
CID 24770373
4-chlorobutyl-didodecyl-methylazanium;4-methylbenzenesulfonate
CID 139956376
3-aminopropyl-heptadecyl-methyl-octadecylazanium;4-methylbenzenesulfonate
CID 174379484
4-bromobutyl-hexyl-methyl-octylazanium;4-methylbenzenesulfonate
CID 139955531
2-bromoethyl-dihexyl-methylazanium;4-methylbenzenesulfonate
CID 139955849
3-bromopropyl-hexyl-methyl-pentylazanium;4-methylbenzenesulfonate
CID 139956000
methyl-[3-[(4-methylphenyl)sulfonylamino]propyl]-dioctylazanium
CID 58132126

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium?
The IUPAC name of 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium (CID 87344110) is 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium.
What is the SMILES notation for 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium?
The canonical SMILES for 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium is CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCCCCCCCCC.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium?
The InChIKey is QBKNLLHGTIIJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H66N.C7H8O3S/c1-5-8-11-14-17-20-23-26-29-32(4,30-27-24-21-18-15-12-9-6-2)31-28-25-22-19-16-13-10-7-3;1-6-2-4-7(5-3-6)11(8,9)10/h5-31H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;.
What are the key properties of 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium?
4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium has a molecular weight of 625.08 g/mol, XLogP of 12.10, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonic acid;tris-decyl(methyl)azanium is sourced from PubChem (CID 87344110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).