4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid

C7H13NO5S — CID 67750416

IUPAC4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid
SMILESCC1(N)C=CC(O)=CC1.O=S(=O)(O)O
InChIInChI=1S/C7H11NO.H2O4S/c1-7(8)4-2-6(9)3-5-7;1-5(2,3)4/h2-4,9H,5,8H2,1H3;(H2,1,2,3,4)
InChIKeyYMFSAGREFZHPKW-UHFFFAOYSA-N
MW223.25 g/mol
LogP0.45
Rot. Bonds

About 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid

4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid (PubChem CID 67750416) has the molecular formula C7H13NO5S and a molecular weight of 223.25 g/mol. Its IUPAC name is 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid.

Molecular Properties

Compound Name4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid
PubChem CID67750416
Molecular FormulaC7H13NO5S
Molecular Weight223.25 g/mol
Exact Mass223.05
IUPAC Name4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid
SMILESCC1(N)C=CC(O)=CC1.O=S(=O)(O)O
InChIInChI=1S/C7H11NO.H2O4S/c1-7(8)4-2-6(9)3-5-7;1-5(2,3)4/h2-4,9H,5,8H2,1H3;(H2,1,2,3,4)
InChIKeyYMFSAGREFZHPKW-UHFFFAOYSA-N
XLogP0.45
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid?
The IUPAC name of 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid (CID 67750416) is 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid.
What is the SMILES notation for 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid?
The canonical SMILES for 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid is CC1(N)C=CC(O)=CC1.O=S(=O)(O)O.
What is the InChIKey of 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid?
The InChIKey is YMFSAGREFZHPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.H2O4S/c1-7(8)4-2-6(9)3-5-7;1-5(2,3)4/h2-4,9H,5,8H2,1H3;(H2,1,2,3,4).
What are the key properties of 4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid?
4-amino-4-methylcyclohexa-1,5-dien-1-ol;sulfuric acid has a molecular weight of 223.25 g/mol, XLogP of 0.45, 0 rotatable bonds, 4 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-ol;sulfuric acid is sourced from PubChem (CID 67750416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).