1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium

C28H32NO+ — CID 176822597

IUPAC1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C28H32NO/c1-17-12-15-29(7)20(16-17)22-18(2)24-25(28(5,6)14-13-27(24,3)4)23-19-10-8-9-11-21(19)30-26(22)23/h8-12,15-16H,13-14H2,1-7H3/q+1/i1D3
InChIKeyYWVZSDJCZAKSTH-FIBGUPNXSA-N
MW401.59 g/mol
LogP7.04
Rot. Bonds2

About 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium

1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium (PubChem CID 176822597) has the molecular formula C28H32NO+ and a molecular weight of 401.59 g/mol. Its IUPAC name is 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
PubChem CID176822597
Molecular FormulaC28H32NO+
Molecular Weight401.59 g/mol
Exact Mass401.27
IUPAC Name1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)c1
InChIInChI=1S/C28H32NO/c1-17-12-15-29(7)20(16-17)22-18(2)24-25(28(5,6)14-13-27(24,3)4)23-19-10-8-9-11-21(19)30-26(22)23/h8-12,15-16H,13-14H2,1-7H3/q+1/i1D3
InChIKeyYWVZSDJCZAKSTH-FIBGUPNXSA-N
XLogP7.04
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.59
LogP ≤ 57.04
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-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyridin-1-ium
CID 176822919
1,5-dimethyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)pyrazin-1-ium
CID 176822673
4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 176822868
1-methyl-2-[7,15,15,18,18-pentamethyl-5-(trideuteriomethyl)-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14(19),20-octaen-8-yl]-4-(trideuteriomethyl)pyridin-1-ium
CID 176822565
9-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-3,3,6,6,8-pentamethyl-11-oxa-13-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaene
CID 176822715
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 140827754
4-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyldibenzofuran-1-carbonitrile
CID 154615269
4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methyl-2-[3-methyl-1-(trideuteriomethyl)dibenzofuran-4-yl]pyridin-1-ium
CID 159292455
1,4-dimethyl-2-(3-methyl-[1]benzofuro[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 158153176
1-methyl-2-(5-methylnaphtho[2,1-b][1]benzofuran-6-yl)-5-(trideuteriomethyl)pyrimidin-1-ium
CID 140828090
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 176822722
2-(1,3-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 140813540

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium (CID 176822597) is 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1cc[n+](C)c(-c2c(C)c3c(c4c2oc2ccccc24)C(C)(C)CCC3(C)C)c1.
What is the InChIKey of 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is YWVZSDJCZAKSTH-FIBGUPNXSA-N. The full InChI is InChI=1S/C28H32NO/c1-17-12-15-29(7)20(16-17)22-18(2)24-25(28(5,6)14-13-27(24,3)4)23-19-10-8-9-11-21(19)30-26(22)23/h8-12,15-16H,13-14H2,1-7H3/q+1/i1D3.
What are the key properties of 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium?
1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 401.59 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(1,1,4,4,5-pentamethyl-2,3-dihydronaphtho[2,1-b][1]benzofuran-6-yl)-4-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 176822597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).