1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium

C30H30NO+ — CID 166051839

IUPAC1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium
SMILES[2H]C1([2H])CCC([2H])([2H])C2=C1C(c1cccc3c1oc1c(-c4cccc[n+]4C)c(C)ccc13)=CC2(C)C
InChIInChI=1S/C30H30NO/c1-19-15-16-23-21-11-9-12-22(24-18-30(2,3)25-13-6-5-10-20(24)25)28(21)32-29(23)27(19)26-14-7-8-17-31(26)4/h7-9,11-12,14-18H,5-6,10,13H2,1-4H3/q+1/i10D2,13D2
InChIKeyKOAJKMIEIGSMLF-DOWAQSPRSA-N
MW424.60 g/mol
LogP7.68
Rot. Bonds2

About 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium

1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium (PubChem CID 166051839) has the molecular formula C30H30NO+ and a molecular weight of 424.60 g/mol. Its IUPAC name is 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium
PubChem CID166051839
Molecular FormulaC30H30NO+
Molecular Weight424.60 g/mol
Exact Mass424.26
IUPAC Name1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium
SMILES[2H]C1([2H])CCC([2H])([2H])C2=C1C(c1cccc3c1oc1c(-c4cccc[n+]4C)c(C)ccc13)=CC2(C)C
InChIInChI=1S/C30H30NO/c1-19-15-16-23-21-11-9-12-22(24-18-30(2,3)25-13-6-5-10-20(24)25)28(21)32-29(23)27(19)26-14-7-8-17-31(26)4/h7-9,11-12,14-18H,5-6,10,13H2,1-4H3/q+1/i10D2,13D2
InChIKeyKOAJKMIEIGSMLF-DOWAQSPRSA-N
XLogP7.68
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[6-(3,3,4,4,7,7-hexamethyl-5,6-dihydroinden-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166052128
2-[6-(4,4-dideuterio-2,3-dihydrothiochromen-5-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051847
2-[6-(10-deuterioanthracen-9-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 169077087
2-[6-(4,4-dideuterio-2,3-dihydroselenochromen-8-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051510
1-methyl-2-[3-methyl-6-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166052163
2-[6-(1,1-dimethyl-4,5,6,7-tetrahydroinden-2-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166050979
4,4-dideuterio-8-[7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-yl]-1-phenyl-2,3-dihydroquinoline
CID 166051936
2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051705
1-methyl-2-(3-methyl-6-naphthalen-2-yldibenzofuran-4-yl)pyridin-1-ium
CID 167357317
2-[6-(4-cyclohexyl-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357386
1-methyl-2-[3-methyl-6-(1,1,3,3-tetradeuterio-2,2-dimethyl-2-benzosilol-4-yl)dibenzofuran-4-yl]pyridin-1-ium
CID 166051592
2-[6-[7-(1-deuteriocyclopentyl)-1,1,3,3-tetramethyl-2H-inden-4-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051531

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium (CID 166051839) is 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium is [2H]C1([2H])CCC([2H])([2H])C2=C1C(c1cccc3c1oc1c(-c4cccc[n+]4C)c(C)ccc13)=CC2(C)C.
What is the InChIKey of 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium?
The InChIKey is KOAJKMIEIGSMLF-DOWAQSPRSA-N. The full InChI is InChI=1S/C30H30NO/c1-19-15-16-23-21-11-9-12-22(24-18-30(2,3)25-13-6-5-10-20(24)25)28(21)32-29(23)27(19)26-14-7-8-17-31(26)4/h7-9,11-12,14-18H,5-6,10,13H2,1-4H3/q+1/i10D2,13D2.
What are the key properties of 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium?
1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium has a molecular weight of 424.60 g/mol, XLogP of 7.68, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-methyl-6-(4,4,7,7-tetradeuterio-3,3-dimethyl-5,6-dihydroinden-1-yl)dibenzofuran-4-yl]pyridin-1-ium is sourced from PubChem (CID 166051839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).