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

C₇H₁₁NO₄S — CID 140971390

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 CID: 140971390
• Molecular Formula: C₇H₁₁NO₄S
• Molecular Weight: 205.23 g/mol
• Exact Mass: 205.04
• IUPAC Name: (4-amino-4-methylcyclohexa-1,5-dien-1-yl) hydrogen sulfate
• SMILES: CC1(N)C=CC(OS(=O)(=O)O)=CC1
• InChI: 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)
• InChIKey: SXYHBQNJTIWPMF-UHFFFAOYSA-N
• XLogP: 0.37
• TPSA: 89.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	205.23
LogP ≤ 5	0.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 140971390 — identifiers, structure, computed properties (public domain)

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