8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

C25H23N2O+ — CID 176586187

IUPAC8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C([2H])([2H])[2H])cc[n+]3C)c(C)c3ccccc3c12
InChIInChI=1S/C25H23N2O/c1-5-17-12-13-27(4)21(14-17)22-16(3)18-8-6-7-9-19(18)23-20-11-10-15(2)26-25(20)28-24(22)23/h6-14H,5H2,1-4H3/q+1/i1D3,2D3,5D2
InChIKeyHGLFOBIWSOZLJZ-IXKWUQSXSA-N
MW375.52 g/mol
LogP5.80
Rot. Bonds4

About 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene

8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (PubChem CID 176586187) has the molecular formula C25H23N2O+ and a molecular weight of 375.52 g/mol. Its IUPAC name is 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.

Molecular Properties

Compound Name8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
PubChem CID176586187
Molecular FormulaC25H23N2O+
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C([2H])([2H])[2H])cc[n+]3C)c(C)c3ccccc3c12
InChIInChI=1S/C25H23N2O/c1-5-17-12-13-27(4)21(14-17)22-16(3)18-8-6-7-9-19(18)23-20-11-10-15(2)26-25(20)28-24(22)23/h6-14H,5H2,1-4H3/q+1/i1D3,2D3,5D2
InChIKeyHGLFOBIWSOZLJZ-IXKWUQSXSA-N
XLogP5.80
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene with MolForge

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Related Compounds

8,14-dimethyl-9-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159211467
9-[4-(1-deuteriocyclohexyl)-1-methylpyridin-1-ium-2-yl]-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 157319331
8,14-dimethyl-9-[2-methyl-6-(1,1,1,2-tetradeuteriopropan-2-yl)isoquinolin-2-ium-1-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159456618
8-methyl-9-(2-methylisoquinolin-2-ium-3-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140827523
7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
8-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 157357322
8-(4-ethyl-1-methylpyridin-1-ium-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine
CID 123539467
1,4-dimethyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(14-methyl-9,11-dioxapentacyclo[10.8.0.02,10.03,8.015,20]icosa-1(12),2(10),3,5,7,13,15,17,19-nonaen-13-yl)pyridin-1-ium;8-methyl-9-(1-methylpyrimidin-1-ium-2-yl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;8-methyl-9-[1-methyl-5-(trideuteriomethyl)pyrimidin-1-ium-2-yl]-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 158638797
9-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-8-methyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 140827763
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;9-(1,4-dimethylpyrimidin-1-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium;1-methyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 161131948
8-[4-(4,4-dimethylcyclohexyl)-1-methylpyridin-1-ium-2-yl]-7-methyl-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169053786
9-(1,3-dimethylbenzimidazol-3-ium-2-yl)-8,14-dimethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 159001297

Frequently Asked Questions

What is the IUPAC name of 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The IUPAC name of 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene (CID 176586187) is 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene.
What is the SMILES notation for 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The canonical SMILES for 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(C([2H])([2H])C([2H])([2H])[2H])cc[n+]3C)c(C)c3ccccc3c12.
What is the InChIKey of 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
The InChIKey is HGLFOBIWSOZLJZ-IXKWUQSXSA-N. The full InChI is InChI=1S/C25H23N2O/c1-5-17-12-13-27(4)21(14-17)22-16(3)18-8-6-7-9-19(18)23-20-11-10-15(2)26-25(20)28-24(22)23/h6-14H,5H2,1-4H3/q+1/i1D3,2D3,5D2.
What are the key properties of 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene?
8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene has a molecular weight of 375.52 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-9-[1-methyl-4-(1,1,2,2,2-pentadeuterioethyl)pyridin-1-ium-2-yl]-14-(trideuteriomethyl)-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene is sourced from PubChem (CID 176586187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).