[4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate

C8H13NO4S — CID 141378037

IUPAC[4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate
SMILESCNC1(C)C=CC(OS(=O)(=O)O)=CC1
InChIInChI=1S/C8H13NO4S/c1-8(9-2)5-3-7(4-6-8)13-14(10,11)12/h3-5,9H,6H2,1-2H3,(H,10,11,12)
InChIKeyHSRBFZQHKZXTQG-UHFFFAOYSA-N
MW219.26 g/mol
LogP0.63
Rot. Bonds3

About [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate

[4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate (PubChem CID 141378037) has the molecular formula C8H13NO4S and a molecular weight of 219.26 g/mol. Its IUPAC name is [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate.

Molecular Properties

Compound Name[4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate
PubChem CID141378037
Molecular FormulaC8H13NO4S
Molecular Weight219.26 g/mol
Exact Mass219.06
IUPAC Name[4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate
SMILESCNC1(C)C=CC(OS(=O)(=O)O)=CC1
InChIInChI=1S/C8H13NO4S/c1-8(9-2)5-3-7(4-6-8)13-14(10,11)12/h3-5,9H,6H2,1-2H3,(H,10,11,12)
InChIKeyHSRBFZQHKZXTQG-UHFFFAOYSA-N
XLogP0.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-4-(methylamino)cyclohexa-1,5-dien-1-ol
CID 170850534
(4-Amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate
CID 140971390

Frequently Asked Questions

What is the IUPAC name of [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate?
The IUPAC name of [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate (CID 141378037) is [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate.
What is the SMILES notation for [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate?
The canonical SMILES for [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate is CNC1(C)C=CC(OS(=O)(=O)O)=CC1.
What is the InChIKey of [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate?
The InChIKey is HSRBFZQHKZXTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4S/c1-8(9-2)5-3-7(4-6-8)13-14(10,11)12/h3-5,9H,6H2,1-2H3,(H,10,11,12).
What are the key properties of [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate?
[4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate has a molecular weight of 219.26 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate is sourced from PubChem (CID 141378037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).