1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium

C22H22NO+ — CID 158626019

IUPAC1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2OCC3)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C22H22NO/c1-15-9-10-18-11-12-24-22(18)21(15)20-13-16(2)19(14-23(20)3)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3/q+1
InChIKeyGAMNOSTUKDHJIS-UHFFFAOYSA-N
MW316.42 g/mol
LogP4.40
Rot. Bonds2

About 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium

1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium (PubChem CID 158626019) has the molecular formula C22H22NO+ and a molecular weight of 316.42 g/mol. Its IUPAC name is 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium
PubChem CID158626019
Molecular FormulaC22H22NO+
Molecular Weight316.42 g/mol
Exact Mass316.17
IUPAC Name1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2OCC3)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C22H22NO/c1-15-9-10-18-11-12-24-22(18)21(15)20-13-16(2)19(14-23(20)3)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3/q+1
InChIKeyGAMNOSTUKDHJIS-UHFFFAOYSA-N
XLogP4.40
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 54.40
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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Related Compounds

1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium
CID 157351072
1-methyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)pyridin-1-ium
CID 140899480
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 153464385
5-methyl-6-phenyl-2,3-dihydro-1-benzofuran
CID 12878338
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
tris(8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,7,9,9-tetramethylindeno[2,1-b]pyridine);8-[5-(4-fluorophenyl)-1,4-dimethylpyridin-1-ium-2-yl]-2,7,9,9-tetramethylindeno[2,1-b]pyridine
CID 159723170
ethane;7-phenyl-2,3-dihydro-1-benzofuran;propane
CID 143222384
7-methyl-3-phenyl-6-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 165386213
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(9,9,10,10-tetramethylanthracen-2-yl)pyridin-1-ium
CID 140869290
1-methyl-2-[3-methyl-8-phenyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 164760404

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium?
The IUPAC name of 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium (CID 158626019) is 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium is Cc1cc(-c2c(C)ccc3c2OCC3)[n+](C)cc1-c1ccccc1.
What is the InChIKey of 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium?
The InChIKey is GAMNOSTUKDHJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO/c1-15-9-10-18-11-12-24-22(18)21(15)20-13-16(2)19(14-23(20)3)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3/q+1.
What are the key properties of 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium?
1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium has a molecular weight of 316.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium is sourced from PubChem (CID 158626019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).