benzyl(tributyl)azanium;4-methylbenzenesulfonate

C26H41NO3S — CID 87092683

IUPACbenzyl(tributyl)azanium;4-methylbenzenesulfonate
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H34N.C7H8O3S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-6-2-4-7(5-3-6)11(8,9)10/h10-14H,4-9,15-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyORJRLMZGNGNLLG-UHFFFAOYSA-M
MW447.69 g/mol
LogP6.30
Rot. Bonds12

About benzyl(tributyl)azanium;4-methylbenzenesulfonate

benzyl(tributyl)azanium;4-methylbenzenesulfonate (PubChem CID 87092683) has the molecular formula C26H41NO3S and a molecular weight of 447.69 g/mol. Its IUPAC name is benzyl(tributyl)azanium;4-methylbenzenesulfonate.

Molecular Properties

Compound Namebenzyl(tributyl)azanium;4-methylbenzenesulfonate
PubChem CID87092683
Molecular FormulaC26H41NO3S
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC Namebenzyl(tributyl)azanium;4-methylbenzenesulfonate
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C19H34N.C7H8O3S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-6-2-4-7(5-3-6)11(8,9)10/h10-14H,4-9,15-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyORJRLMZGNGNLLG-UHFFFAOYSA-M
XLogP6.30
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl(tributyl)azanium;ethanesulfonate
CID 87092693
4-methylbenzenesulfonate;tetrahexylazanium
CID 14367752
4-methylbenzenesulfonate;bis(tetrabutylazanium);nitrite
CID 158670274
bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
CID 156696891
4-methylbenzenesulfonate;tributyl(4-chlorobutyl)azanium
CID 139954916
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
tributyl-[(4-methylphenyl)methyl]azanium chloride
CID 19429992
4-methylbenzenesulfonate;triethyl(octyl)azanium
CID 87092666
4-methylbenzenesulfonate;triethyl(nonyl)azanium
CID 127262923
dibutyl-(chloromethyl)-hexylazanium;4-methylbenzenesulfonate
CID 139955884
benzyl-butyl-didodecylazanium
CID 156729719

Frequently Asked Questions

What is the IUPAC name of benzyl(tributyl)azanium;4-methylbenzenesulfonate?
The IUPAC name of benzyl(tributyl)azanium;4-methylbenzenesulfonate (CID 87092683) is benzyl(tributyl)azanium;4-methylbenzenesulfonate.
What is the SMILES notation for benzyl(tributyl)azanium;4-methylbenzenesulfonate?
The canonical SMILES for benzyl(tributyl)azanium;4-methylbenzenesulfonate is CCCC[N+](CCCC)(CCCC)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of benzyl(tributyl)azanium;4-methylbenzenesulfonate?
The InChIKey is ORJRLMZGNGNLLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.C7H8O3S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-6-2-4-7(5-3-6)11(8,9)10/h10-14H,4-9,15-18H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of benzyl(tributyl)azanium;4-methylbenzenesulfonate?
benzyl(tributyl)azanium;4-methylbenzenesulfonate has a molecular weight of 447.69 g/mol, XLogP of 6.30, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(tributyl)azanium;4-methylbenzenesulfonate is sourced from PubChem (CID 87092683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).