1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium

C25H28NO+ — CID 157351072

IUPAC1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2OC(C)(C)CC3)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C25H28NO/c1-17-11-12-20-13-14-25(3,4)27-24(20)23(17)22-15-18(2)21(16-26(22)5)19-9-7-6-8-10-19/h6-12,15-16H,13-14H2,1-5H3/q+1
InChIKeyMMDFNEHHDULIJO-UHFFFAOYSA-N
MW358.51 g/mol
LogP5.57
Rot. Bonds2

About 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium

1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium (PubChem CID 157351072) has the molecular formula C25H28NO+ and a molecular weight of 358.51 g/mol. Its IUPAC name is 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium
PubChem CID157351072
Molecular FormulaC25H28NO+
Molecular Weight358.51 g/mol
Exact Mass358.22
IUPAC Name1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium
SMILESCc1cc(-c2c(C)ccc3c2OC(C)(C)CC3)[n+](C)cc1-c1ccccc1
InChIInChI=1S/C25H28NO/c1-17-11-12-20-13-14-25(3,4)27-24(20)23(17)22-15-18(2)21(16-26(22)5)19-9-7-6-8-10-19/h6-12,15-16H,13-14H2,1-5H3/q+1
InChIKeyMMDFNEHHDULIJO-UHFFFAOYSA-N
XLogP5.57
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.51
LogP ≤ 55.57
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-2-(6-methyl-2,3-dihydro-1-benzofuran-7-yl)-5-phenylpyridin-1-ium
CID 158626019
1,4-dimethyl-2-(6-methylspiro[3H-1-benzofuran-2,1'-cyclohexane]-7-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 158807229
2-methyl-3-(2,2,6-trimethylspiro[1-benzofuran-3,1'-cyclopentane]-7-yl)isoquinolin-2-ium
CID 140899524
2-(4-tert-butyl-2-methylphenyl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 167357881
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
2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethyl-5-phenylpyridin-1-ium
CID 153464385
8-(1,4-dimethyl-5-phenylpyridin-1-ium-2-yl)-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464308
1,4-dimethyl-2-(2-methyl-4-phenylphenyl)-5-(9,9,10,10-tetramethylanthracen-2-yl)pyridin-1-ium
CID 140869290
5-(1-deuteriocyclopentyl)-1,4-dimethyl-2-(2,5,5,6,6-pentamethylbenzo[a]anthracen-1-yl)pyridin-1-ium
CID 158405550
1-methyl-2-(3,3,6-trimethylspiro[1-benzofuran-2,1'-cyclohexane]-7-yl)pyridin-1-ium
CID 140899520
2,2-dimethyl-6-phenyl-8-propan-2-yl-3,4-dihydrochromene
CID 45255973
2-(2,4-dimethyl-5-phenylphenyl)-1,4-dimethyl-5-propan-2-ylpyridin-1-ium
CID 140920683

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium (CID 157351072) is 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium is Cc1cc(-c2c(C)ccc3c2OC(C)(C)CC3)[n+](C)cc1-c1ccccc1.
What is the InChIKey of 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium?
The InChIKey is MMDFNEHHDULIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28NO/c1-17-11-12-20-13-14-25(3,4)27-24(20)23(17)22-15-18(2)21(16-26(22)5)19-9-7-6-8-10-19/h6-12,15-16H,13-14H2,1-5H3/q+1.
What are the key properties of 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium?
1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium has a molecular weight of 358.51 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-phenyl-2-(2,2,7-trimethyl-3,4-dihydrochromen-8-yl)pyridin-1-ium is sourced from PubChem (CID 157351072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).