methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate

C11H15N2O6PS — CID 165020479

IUPACmethyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1cc(P(C)(=O)O)c2ccccc2n1
InChIInChI=1S/C10H11N2O2P.CH4O4S/c1-12-7-10(15(2,13)14)8-5-3-4-6-9(8)11-12;1-5-6(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)
InChIKeyLBUQDNRSNOATKL-UHFFFAOYSA-N
MW334.29 g/mol
LogP-0.32
Rot. Bonds2

About methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate

methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate (PubChem CID 165020479) has the molecular formula C11H15N2O6PS and a molecular weight of 334.29 g/mol. Its IUPAC name is methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate.

Molecular Properties

Compound Namemethyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate
PubChem CID165020479
Molecular FormulaC11H15N2O6PS
Molecular Weight334.29 g/mol
Exact Mass334.04
IUPAC Namemethyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate
SMILESCOS(=O)(=O)[O-].C[n+]1cc(P(C)(=O)O)c2ccccc2n1
InChIInChI=1S/C10H11N2O2P.CH4O4S/c1-12-7-10(15(2,13)14)8-5-3-4-6-9(8)11-12;1-5-6(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4)
InChIKeyLBUQDNRSNOATKL-UHFFFAOYSA-N
XLogP-0.32
TPSA120.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate?
The IUPAC name of methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate (CID 165020479) is methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate.
What is the SMILES notation for methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate?
The canonical SMILES for methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate is COS(=O)(=O)[O-].C[n+]1cc(P(C)(=O)O)c2ccccc2n1.
What is the InChIKey of methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate?
The InChIKey is LBUQDNRSNOATKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N2O2P.CH4O4S/c1-12-7-10(15(2,13)14)8-5-3-4-6-9(8)11-12;1-5-6(2,3)4/h3-7H,1-2H3;1H3,(H,2,3,4).
What are the key properties of methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate?
methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate has a molecular weight of 334.29 g/mol, XLogP of -0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methylcinnolin-2-ium-4-yl)phosphinic acid;methyl sulfate is sourced from PubChem (CID 165020479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).