4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium

C88H80N3O3+3 — CID 157468230

IUPAC4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)cc1-c1ccccc1.[2H]C([2H])(c1cc[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)c1)C1CCCCC1.[2H]C1(c2cc[n+](C)c(-c3ccc4c(oc5cc6ccccc6cc54)c3C)c2)CCCC1
InChIInChI=1S/C30H24NO.C30H30NO.C28H26NO/c1-19-18-31(3)28(17-26(19)21-9-5-4-6-10-21)24-13-14-25-27-15-22-11-7-8-12-23(22)16-29(27)32-30(25)20(24)2;1-20-25(28-17-22(14-15-31(28)2)16-21-8-4-3-5-9-21)12-13-26-27-18-23-10-6-7-11-24(23)19-29(27)32-30(20)26;1-18-23(26-16-22(13-14-29(26)2)19-7-3-4-8-19)11-12-24-25-15-20-9-5-6-10-21(20)17-27(25)30-28(18)24/h4-18H,1-3H3;6-7,10-15,17-19,21H,3-5,8-9,16H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3/q3*+1/i1D3;16D2;19D
InChIKeyNNIIEQLMHSNLBZ-WJOBGCGOSA-N
MW1233.66 g/mol
LogP22.37
Rot. Bonds8

About 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium

4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 157468230) has the molecular formula C88H80N3O3+3 and a molecular weight of 1233.66 g/mol. Its IUPAC name is 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID157468230
Molecular FormulaC88H80N3O3+3
Molecular Weight1233.66 g/mol
Exact Mass1232.66
IUPAC Name4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)cc1-c1ccccc1.[2H]C([2H])(c1cc[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)c1)C1CCCCC1.[2H]C1(c2cc[n+](C)c(-c3ccc4c(oc5cc6ccccc6cc54)c3C)c2)CCCC1
InChIInChI=1S/C30H24NO.C30H30NO.C28H26NO/c1-19-18-31(3)28(17-26(19)21-9-5-4-6-10-21)24-13-14-25-27-15-22-11-7-8-12-23(22)16-29(27)32-30(25)20(24)2;1-20-25(28-17-22(14-15-31(28)2)16-21-8-4-3-5-9-21)12-13-26-27-18-23-10-6-7-11-24(23)19-29(27)32-30(20)26;1-18-23(26-16-22(13-14-29(26)2)19-7-3-4-8-19)11-12-24-25-15-20-9-5-6-10-21(20)17-27(25)30-28(18)24/h4-18H,1-3H3;6-7,10-15,17-19,21H,3-5,8-9,16H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3/q3*+1/i1D3;16D2;19D
InChIKeyNNIIEQLMHSNLBZ-WJOBGCGOSA-N
XLogP22.37
TPSA51.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001233.66
LogP ≤ 522.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium with MolForge

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Related Compounds

4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium
CID 159848411
4-(1-deuteriocyclohexyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157307034
4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-[cyclopentyl(dideuterio)methyl]-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-(2-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium
CID 162003843
4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 157313576
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-5,9-dimethyl-[1]benzofuro[2,3-c]isoquinoline;8-[4-(4-fluorophenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;9-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]isoquinoline
CID 160602949
4-(1-deuteriocyclopentyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;4-(1,1-dideuterioethyl)-1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)pyridin-1-ium;1-methyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
CID 160681290
4-(1-deuteriocyclohexyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium;4-(1,1-dideuterio-2,2-dimethylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;4-(1,1-dideuterio-2-methylpropyl)-1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium;1-methyl-2-[2-methyl-5-phenyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 163743110
3-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-2-methyl-[1]benzofuro[2,3-b]quinoline;2-(1,4-dimethylpyridin-1-ium-2-yl)-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-2-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline;3-methyl-2-[1-methyl-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]quinoline
CID 161126943
4-[4-[(4,4-dimethylcyclohexyl)methyl]phenyl]-1-methyl-2-(2-methylphenyl)pyridin-1-ium;4-[3,4-dimethyl-5-(trideuteriomethyl)phenyl]-1-methyl-2-(2-methylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-phenylphenyl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-(4-spiro[4.5]decan-8-ylphenyl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-4-[4-(spiro[5.5]undecan-3-ylmethyl)phenyl]pyridin-1-ium
CID 161461602
1,4-dimethyl-2-(3-methylnaphtho[2,3-b][1]benzofuran-2-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4-dimethyl-2-(10-methylnaphtho[2,1-b][1]benzofuran-9-yl)-5-(trideuteriomethyl)pyridin-1-ium
CID 159852112
4-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-[cyclopentyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(1,1-dideuterio-2-methylpropyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;4-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-3-methyl-[1]benzofuro[2,3-b]quinoline;3-methyl-4-(1-methyl-4-phenylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]quinoline
CID 159391623
8-[4-[cyclohexyl(dideuterio)methyl]-1-methylpyridin-1-ium-2-yl]-7-methyl-11H-indolo[1,2-a]benzimidazole;8-(1,5-dimethyl-4-phenylpyridin-1-ium-2-yl)-7-methyl-11H-indolo[1,2-a]benzimidazole;8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-11H-indolo[1,2-a]benzimidazole;7-methyl-6-[(2S)-2-methyl-3-phenyl-2H-imidazol-1-yl]-3H-pyrrolo[1,2-a]benzimidazole;7-methyl-8-(1-methyl-4-phenylpyridin-1-ium-2-yl)-11H-indolo[1,2-a]benzimidazole;7-methyl-8-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-11H-indolo[1,2-a]benzimidazole
CID 158350046

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium (CID 157468230) is 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)cc1-c1ccccc1.[2H]C([2H])(c1cc[n+](C)c(-c2ccc3c(oc4cc5ccccc5cc43)c2C)c1)C1CCCCC1.[2H]C1(c2cc[n+](C)c(-c3ccc4c(oc5cc6ccccc6cc54)c3C)c2)CCCC1.
What is the InChIKey of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is NNIIEQLMHSNLBZ-WJOBGCGOSA-N. The full InChI is InChI=1S/C30H24NO.C30H30NO.C28H26NO/c1-19-18-31(3)28(17-26(19)21-9-5-4-6-10-21)24-13-14-25-27-15-22-11-7-8-12-23(22)16-29(27)32-30(25)20(24)2;1-20-25(28-17-22(14-15-31(28)2)16-21-8-4-3-5-9-21)12-13-26-27-18-23-10-6-7-11-24(23)19-29(27)32-30(20)26;1-18-23(26-16-22(13-14-29(26)2)19-7-3-4-8-19)11-12-24-25-15-20-9-5-6-10-21(20)17-27(25)30-28(18)24/h4-18H,1-3H3;6-7,10-15,17-19,21H,3-5,8-9,16H2,1-2H3;5-6,9-17,19H,3-4,7-8H2,1-2H3/q3*+1/i1D3;16D2;19D.
What are the key properties of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium?
4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 1233.66 g/mol, XLogP of 22.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;4-(1-deuteriocyclopentyl)-1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)pyridin-1-ium;1-methyl-2-(4-methylnaphtho[2,3-b][1]benzofuran-3-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 157468230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).