6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium

C13H17N2O2S+ — CID 134125083

IUPAC6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium
SMILESCOc1cc2c(SC)nc(C)[n+](C)c2cc1OC
InChIInChI=1S/C13H17N2O2S/c1-8-14-13(18-5)9-6-11(16-3)12(17-4)7-10(9)15(8)2/h6-7H,1-5H3/q+1
InChIKeyXECDHLDRHXSVEQ-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.11
Rot. Bonds3

About 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium

6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium (PubChem CID 134125083) has the molecular formula C13H17N2O2S+ and a molecular weight of 265.36 g/mol. Its IUPAC name is 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium.

Molecular Properties

Compound Name6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium
PubChem CID134125083
Molecular FormulaC13H17N2O2S+
Molecular Weight265.36 g/mol
Exact Mass265.10
IUPAC Name6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium
SMILESCOc1cc2c(SC)nc(C)[n+](C)c2cc1OC
InChIInChI=1S/C13H17N2O2S/c1-8-14-13(18-5)9-6-11(16-3)12(17-4)7-10(9)15(8)2/h6-7H,1-5H3/q+1
InChIKeyXECDHLDRHXSVEQ-UHFFFAOYSA-N
XLogP2.11
TPSA35.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethoxy-1-methyl-4-methylsulfanyl-2-phenylquinazolin-1-ium
CID 66991346
6,7-dimethoxy-1,2,3-trimethylquinoxalin-1-ium iodide
CID 21415702
2,3,9,10-tetramethoxy-7-methylbenzo[a]acridin-7-ium
CID 19610797
2,3,6,7-tetramethoxy-9-methylacridine
CID 46187785
8,9-dimethoxy-5-methylphenanthridin-5-ium
CID 3301517
4-chloro-6,7-dimethoxy-2-methylsulfanylquinazoline
CID 114693063
2-chloro-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
CID 59849526
6,7-dimethoxy-2-methylquinolin-4-amine;hydrochloride
CID 91665053
6,7-dimethoxy-4-methylquinazoline
CID 4319422
2,3,6,7-tetramethoxy-1-methylnaphthalene
CID 163473055
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1,2-dimethylisoquinolin-2-ium
CID 23296079
6,7-dimethoxy-1-methylisoquinoline
CID 20725

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium?
The IUPAC name of 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium (CID 134125083) is 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium.
What is the SMILES notation for 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium?
The canonical SMILES for 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium is COc1cc2c(SC)nc(C)[n+](C)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium?
The InChIKey is XECDHLDRHXSVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2O2S/c1-8-14-13(18-5)9-6-11(16-3)12(17-4)7-10(9)15(8)2/h6-7H,1-5H3/q+1.
What are the key properties of 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium?
6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium has a molecular weight of 265.36 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-1,2-dimethyl-4-methylsulfanylquinazolin-1-ium is sourced from PubChem (CID 134125083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).