benzyl(tributyl)azanium;ethanesulfonate

C21H39NO3S — CID 87092693

IUPACbenzyl(tributyl)azanium;ethanesulfonate
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.CCS(=O)(=O)[O-]
InChIInChI=1S/C19H34N.C2H6O3S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-2-6(3,4)5/h10-14H,4-9,15-18H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyKUBZCZWNLVDEIT-UHFFFAOYSA-M
MW385.61 g/mol
LogP4.96
Rot. Bonds12

About benzyl(tributyl)azanium;ethanesulfonate

benzyl(tributyl)azanium;ethanesulfonate (PubChem CID 87092693) has the molecular formula C21H39NO3S and a molecular weight of 385.61 g/mol. Its IUPAC name is benzyl(tributyl)azanium;ethanesulfonate.

Molecular Properties

Compound Namebenzyl(tributyl)azanium;ethanesulfonate
PubChem CID87092693
Molecular FormulaC21H39NO3S
Molecular Weight385.61 g/mol
Exact Mass385.27
IUPAC Namebenzyl(tributyl)azanium;ethanesulfonate
SMILESCCCC[N+](CCCC)(CCCC)Cc1ccccc1.CCS(=O)(=O)[O-]
InChIInChI=1S/C19H34N.C2H6O3S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-2-6(3,4)5/h10-14H,4-9,15-18H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyKUBZCZWNLVDEIT-UHFFFAOYSA-M
XLogP4.96
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.61
LogP ≤ 54.96
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;4-methylbenzenesulfonate
CID 87092683
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
benzyl-butyl-didodecylazanium
CID 156729719
benzyl(tripropyl)azanium;hydrogen sulfate
CID 19980668
benzyl-tri(tetradecyl)azanium
CID 90292155
benzyl(triheptyl)azanium bromide
CID 88807131
benzyl-(4-bromobutyl)-dibutylazanium
CID 168867163
benzyl(tridodecyl)azanium perchlorate
CID 71370924
benzyl(tributyl)azanium;2-hydroxynaphthalene-1-sulfonate
CID 19834289
benzyl-heptadecyl-dipropylazanium
CID 160895154
dibenzyl(dioctyl)azanium
CID 87777407

Frequently Asked Questions

What is the IUPAC name of benzyl(tributyl)azanium;ethanesulfonate?
The IUPAC name of benzyl(tributyl)azanium;ethanesulfonate (CID 87092693) is benzyl(tributyl)azanium;ethanesulfonate.
What is the SMILES notation for benzyl(tributyl)azanium;ethanesulfonate?
The canonical SMILES for benzyl(tributyl)azanium;ethanesulfonate is CCCC[N+](CCCC)(CCCC)Cc1ccccc1.CCS(=O)(=O)[O-].
What is the InChIKey of benzyl(tributyl)azanium;ethanesulfonate?
The InChIKey is KUBZCZWNLVDEIT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H34N.C2H6O3S/c1-4-7-15-20(16-8-5-2,17-9-6-3)18-19-13-11-10-12-14-19;1-2-6(3,4)5/h10-14H,4-9,15-18H2,1-3H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of benzyl(tributyl)azanium;ethanesulfonate?
benzyl(tributyl)azanium;ethanesulfonate has a molecular weight of 385.61 g/mol, XLogP of 4.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(tributyl)azanium;ethanesulfonate is sourced from PubChem (CID 87092693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).