1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium

C15H16NO+ — CID 140899480

IUPAC1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OCC2
InChIInChI=1S/C15H16NO/c1-11-6-7-12-8-10-17-15(12)14(11)13-5-3-4-9-16(13)2/h3-7,9H,8,10H2,1-2H3/q+1
InChIKeyAGFAWPRQODHTTN-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.42
Rot. Bonds1

About 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium

1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium (PubChem CID 140899480) has the molecular formula C15H16NO+ and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
PubChem CID140899480
Molecular FormulaC15H16NO+
Molecular Weight226.30 g/mol
Exact Mass226.12
IUPAC Name1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
SMILESCc1ccc2c(c1-c1cccc[n+]1C)OCC2
InChIInChI=1S/C15H16NO/c1-11-6-7-12-8-10-17-15(12)14(11)13-5-3-4-9-16(13)2/h3-7,9H,8,10H2,1-2H3/q+1
InChIKeyAGFAWPRQODHTTN-UHFFFAOYSA-N
XLogP2.42
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium (CID 140899480) is 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium is Cc1ccc2c(c1-c1cccc[n+]1C)OCC2.
What is the InChIKey of 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium?
The InChIKey is AGFAWPRQODHTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16NO/c1-11-6-7-12-8-10-17-15(12)14(11)13-5-3-4-9-16(13)2/h3-7,9H,8,10H2,1-2H3/q+1.
What are the key properties of 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium?
1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium has a molecular weight of 226.30 g/mol, XLogP of 2.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium is sourced from PubChem (CID 140899480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).