bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride

C27H39ClN2O3S — CID 156696891

IUPACbis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
SMILESC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-]
InChIInChI=1S/2C10H16N.C7H8O3S.ClH/c2*1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;/h2*4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10);1H/q2*+1;;/p-2
InChIKeyLAVNTXHLFWCEJQ-UHFFFAOYSA-L
MW507.14 g/mol
LogP1.69
Rot. Bonds5

About bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride

bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride (PubChem CID 156696891) has the molecular formula C27H39ClN2O3S and a molecular weight of 507.14 g/mol. Its IUPAC name is bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride.

Molecular Properties

Compound Namebis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
PubChem CID156696891
Molecular FormulaC27H39ClN2O3S
Molecular Weight507.14 g/mol
Exact Mass506.24
IUPAC Namebis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
SMILESC[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-]
InChIInChI=1S/2C10H16N.C7H8O3S.ClH/c2*1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;/h2*4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10);1H/q2*+1;;/p-2
InChIKeyLAVNTXHLFWCEJQ-UHFFFAOYSA-L
XLogP1.69
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.14
LogP ≤ 51.69
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'}

Analyze bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl(tributyl)azanium;4-methylbenzenesulfonate
CID 87092683
sodium;benzyl(trimethyl)azanium;carbonic acid;sulfate
CID 158178095
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
4-methylbenzenesulfonate;tetraphenylazanium
CID 18691656
benzyl(phenyl)azanium;4-methylbenzenesulfonate
CID 139812719
CID 87882196
CID 87882196
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;ethyl(trimethyl)azanium
CID 21449652
1-benzyl-1-azoniabicyclo[2.2.2]octan-4-ol;4-methylbenzenesulfonate
CID 78357856

Frequently Asked Questions

What is the IUPAC name of bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride?
The IUPAC name of bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride (CID 156696891) is bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride.
What is the SMILES notation for bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride?
The canonical SMILES for bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride is C[N+](C)(C)Cc1ccccc1.C[N+](C)(C)Cc1ccccc1.Cc1ccc(S(=O)(=O)[O-])cc1.[Cl-].
What is the InChIKey of bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride?
The InChIKey is LAVNTXHLFWCEJQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H16N.C7H8O3S.ClH/c2*1-11(2,3)9-10-7-5-4-6-8-10;1-6-2-4-7(5-3-6)11(8,9)10;/h2*4-8H,9H2,1-3H3;2-5H,1H3,(H,8,9,10);1H/q2*+1;;/p-2.
What are the key properties of bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride?
bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride has a molecular weight of 507.14 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride is sourced from PubChem (CID 156696891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).