bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate

C14H20N2O3 — CID 174558723

IUPACbis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate
SMILESCc1ccc[n+]([O-])c1C.Cc1ccc[n+]([O-])c1C.O
InChIInChI=1S/2C7H9NO.H2O/c2*1-6-4-3-5-8(9)7(6)2;/h2*3-5H,1-2H3;1H2
InChIKeyPBTCKFQXNXNMAV-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.05
Rot. Bonds

About bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate

bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate (PubChem CID 174558723) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate.

Molecular Properties

Compound Namebis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate
PubChem CID174558723
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Namebis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate
SMILESCc1ccc[n+]([O-])c1C.Cc1ccc[n+]([O-])c1C.O
InChIInChI=1S/2C7H9NO.H2O/c2*1-6-4-3-5-8(9)7(6)2;/h2*3-5H,1-2H3;1H2
InChIKeyPBTCKFQXNXNMAV-UHFFFAOYSA-N
XLogP1.05
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-oxidopyridin-1-ium-2-carbonitrile
CID 45079822
2-isocyano-3-methyl-1-oxidopyridin-1-ium
CID 164942233
ethane;8-methyl-1-oxidoquinolin-1-ium
CID 91532902
1,2,3-trimethylpyridin-1-ium;hydrobromide
CID 18985420
2,4-dimethyl-1-oxidopyridin-1-ium-3-amine
CID 119085143
2-methyl-1-oxido-3-phenoxypyridin-1-ium
CID 14044046
2-(4-fluorophenyl)-3-methyl-1-oxidopyridin-1-ium
CID 58158491
3-(2,6-dimethyl-1,4-dihydropyridin-4-yl)-2-methyl-1-oxidopyridin-1-ium
CID 70439845
3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzonitrile
CID 140767052
1,8-dioxido-1,8-naphthyridine-1,8-diium
CID 59944235
2-methyl-1-oxido-3-pyridin-2-yloxypyridin-1-ium
CID 54108423
3-methyl-2-[(2-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium
CID 501195

Frequently Asked Questions

What is the IUPAC name of bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate?
The IUPAC name of bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate (CID 174558723) is bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate.
What is the SMILES notation for bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate?
The canonical SMILES for bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate is Cc1ccc[n+]([O-])c1C.Cc1ccc[n+]([O-])c1C.O.
What is the InChIKey of bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate?
The InChIKey is PBTCKFQXNXNMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9NO.H2O/c2*1-6-4-3-5-8(9)7(6)2;/h2*3-5H,1-2H3;1H2.
What are the key properties of bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate?
bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate has a molecular weight of 264.32 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3-dimethyl-1-oxidopyridin-1-ium);hydrate is sourced from PubChem (CID 174558723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).