1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium

C12H23NO3S — CID 155713195

IUPAC1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium
SMILESCC1C=CC=CC1(C)S(=O)(=O)[O-].C[N+](C)(C)C
InChIInChI=1S/C8H12O3S.C4H12N/c1-7-5-3-4-6-8(7,2)12(9,10)11;1-5(2,3)4/h3-7H,1-2H3,(H,9,10,11);1-4H3/q;+1/p-1
InChIKeyMWDDHFDRDIDFGK-UHFFFAOYSA-M
MW261.39 g/mol
LogP1.37
Rot. Bonds1

About 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium

1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium (PubChem CID 155713195) has the molecular formula C12H23NO3S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium.

Molecular Properties

Compound Name1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium
PubChem CID155713195
Molecular FormulaC12H23NO3S
Molecular Weight261.39 g/mol
Exact Mass261.14
IUPAC Name1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium
SMILESCC1C=CC=CC1(C)S(=O)(=O)[O-].C[N+](C)(C)C
InChIInChI=1S/C8H12O3S.C4H12N/c1-7-5-3-4-6-8(7,2)12(9,10)11;1-5(2,3)4/h3-7H,1-2H3,(H,9,10,11);1-4H3/q;+1/p-1
InChIKeyMWDDHFDRDIDFGK-UHFFFAOYSA-M
XLogP1.37
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.37
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

calcium;bis(1,6-dimethylcyclohexa-2,4-diene-1-sulfonate);hydrate
CID 140991949
5-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylsulfonylsulfonylsulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141143563
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
5,6-dimethyl-5-propylsulfonylcyclohexa-1,3-diene
CID 141073371
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 140969540
(3-hydroxy-2-methyl-2-nitropropyl) 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate
CID 141183010
(1,6-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 140980510
sodium 5-amino-6-hydroxy-1-methylcyclohexa-2,4-diene-1-sulfonate
CID 175360315
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
sodium 1,6-dichlorocyclohexa-2,4-diene-1-sulfonate
CID 159222808
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 140979928
5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene
CID 141115127

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium?
The IUPAC name of 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium (CID 155713195) is 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium.
What is the SMILES notation for 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium?
The canonical SMILES for 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium is CC1C=CC=CC1(C)S(=O)(=O)[O-].C[N+](C)(C)C.
What is the InChIKey of 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium?
The InChIKey is MWDDHFDRDIDFGK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12O3S.C4H12N/c1-7-5-3-4-6-8(7,2)12(9,10)11;1-5(2,3)4/h3-7H,1-2H3,(H,9,10,11);1-4H3/q;+1/p-1.
What are the key properties of 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium?
1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium has a molecular weight of 261.39 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylcyclohexa-2,4-diene-1-sulfonate;tetramethylazanium is sourced from PubChem (CID 155713195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).