(4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate

C7H11NO4S — CID 140971390

IUPAC(4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate
SMILESCC1(N)C=CC(OS(=O)(=O)O)=CC1
InChIInChI=1S/C7H11NO4S/c1-7(8)4-2-6(3-5-7)12-13(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11)
InChIKeySXYHBQNJTIWPMF-UHFFFAOYSA-N
MW205.23 g/mol
LogP0.37
Rot. Bonds2

About (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate

(4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate (PubChem CID 140971390) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate.

Molecular Properties

Compound Name(4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate
PubChem CID140971390
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Name(4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate
SMILESCC1(N)C=CC(OS(=O)(=O)O)=CC1
InChIInChI=1S/C7H11NO4S/c1-7(8)4-2-6(3-5-7)12-13(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11)
InChIKeySXYHBQNJTIWPMF-UHFFFAOYSA-N
XLogP0.37
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 50.37
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

(3-Amino-3-fluoro-6-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate
CID 140499847
4-Amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid
CID 67750416
[4-Methyl-4-(methylamino)cyclohexa-1,5-dien-1-yl] hydrogen sulfate
CID 141378037
(1-Aminocyclohexa-2,4-dien-1-yl) hydrogen sulfate
CID 174342848

Frequently Asked Questions

What is the IUPAC name of (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate?
The IUPAC name of (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate (CID 140971390) is (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate.
What is the SMILES notation for (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate?
The canonical SMILES for (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate is CC1(N)C=CC(OS(=O)(=O)O)=CC1.
What is the InChIKey of (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate?
The InChIKey is SXYHBQNJTIWPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-7(8)4-2-6(3-5-7)12-13(9,10)11/h2-4H,5,8H2,1H3,(H,9,10,11).
What are the key properties of (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate?
(4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate has a molecular weight of 205.23 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate is sourced from PubChem (CID 140971390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).