8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine

C18H15N2OS+ — CID 140839651

IUPAC8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine
SMILESCc1ccc2c(c1-c1cccc[n+]1C)Sc1ncccc1O2
InChIInChI=1S/C18H15N2OS/c1-12-8-9-14-17(16(12)13-6-3-4-11-20(13)2)22-18-15(21-14)7-5-10-19-18/h3-11H,1-2H3/q+1
InChIKeyGTLCJJFLHVFLBA-UHFFFAOYSA-N
MW307.40 g/mol
LogP4.14
Rot. Bonds1

About 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine

8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine (PubChem CID 140839651) has the molecular formula C18H15N2OS+ and a molecular weight of 307.40 g/mol. Its IUPAC name is 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine.

Molecular Properties

Compound Name8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine
PubChem CID140839651
Molecular FormulaC18H15N2OS+
Molecular Weight307.40 g/mol
Exact Mass307.09
IUPAC Name8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine
SMILESCc1ccc2c(c1-c1cccc[n+]1C)Sc1ncccc1O2
InChIInChI=1S/C18H15N2OS/c1-12-8-9-14-17(16(12)13-6-3-4-11-20(13)2)22-18-15(21-14)7-5-10-19-18/h3-11H,1-2H3/q+1
InChIKeyGTLCJJFLHVFLBA-UHFFFAOYSA-N
XLogP4.14
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(2-methyldibenzo-p-dioxin-1-yl)pyrazin-1-ium
CID 140839672
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
8,10,10-trimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzothiasilino[3,2-b]pyridine
CID 140839644
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
6-methyl-5-(1-methylpyridin-1-ium-2-yl)-3-oxa-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16(21),17,19-decaene
CID 171051653
1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyridin-1-ium
CID 140839454
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 158917174
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
9-methyl-10-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-h]isoquinoline
CID 140827720
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-1-naphthalen-2-yl-[1]benzofuro[2,3-c]pyridine
CID 167357348
2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine?
The IUPAC name of 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine (CID 140839651) is 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine.
What is the SMILES notation for 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine?
The canonical SMILES for 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine is Cc1ccc2c(c1-c1cccc[n+]1C)Sc1ncccc1O2.
What is the InChIKey of 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine?
The InChIKey is GTLCJJFLHVFLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2OS/c1-12-8-9-14-17(16(12)13-6-3-4-11-20(13)2)22-18-15(21-14)7-5-10-19-18/h3-11H,1-2H3/q+1.
What are the key properties of 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine?
8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine has a molecular weight of 307.40 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-(1-methylpyridin-1-ium-2-yl)-[1,4]benzoxathiino[3,2-b]pyridine is sourced from PubChem (CID 140839651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).