cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid

C12H19N2O3S+ — CID 87839884

IUPACcyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(C)CC#N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3)5-4-6/h2-5H,1H3,(H,8,9,10);5H2,1-3H3/q;+1
InChIKeyZRGIFOUVFVUHJR-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.46
Rot. Bonds2

About cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid

cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid (PubChem CID 87839884) has the molecular formula C12H19N2O3S+ and a molecular weight of 271.36 g/mol. Its IUPAC name is cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namecyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid
PubChem CID87839884
Molecular FormulaC12H19N2O3S+
Molecular Weight271.36 g/mol
Exact Mass271.11
IUPAC Namecyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid
SMILESC[N+](C)(C)CC#N.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C5H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3)5-4-6/h2-5H,1H3,(H,8,9,10);5H2,1-3H3/q;+1
InChIKeyZRGIFOUVFVUHJR-UHFFFAOYSA-N
XLogP1.46
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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;4-methylbenzenesulfonic acid;hydrate
CID 87973171
4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(2-hydroxyethyl)-dimethylazanium;4-methylbenzenesulfonic acid
CID 57483597
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882

Frequently Asked Questions

What is the IUPAC name of cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid?
The IUPAC name of cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid (CID 87839884) is cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid.
What is the SMILES notation for cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid?
The canonical SMILES for cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid is C[N+](C)(C)CC#N.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid?
The InChIKey is ZRGIFOUVFVUHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C5H11N2/c1-6-2-4-7(5-3-6)11(8,9)10;1-7(2,3)5-4-6/h2-5H,1H3,(H,8,9,10);5H2,1-3H3/q;+1.
What are the key properties of cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid?
cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid has a molecular weight of 271.36 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl(trimethyl)azanium;4-methylbenzenesulfonic acid is sourced from PubChem (CID 87839884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).