2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline

C104H99N7O4+4 — CID 158696897

IUPAC2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc4cc(C)ccc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)c(C)cc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)cc(C([2H])([2H])[2H])c4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)ccc4cc23)cc1C
InChIInChI=1S/C27H26NO.2C26H25N2O.C25H23N2O/c1-15-7-8-20-12-22-24(13-21(20)9-15)29-27-25(22)17(3)10-18(4)26(27)23-11-16(2)19(5)14-28(23)6;1-14-7-8-20-21-11-19-9-16(3)18(5)27-22(19)12-24(21)29-26(20)25(14)23-10-15(2)17(4)13-28(23)6;1-14-7-8-19-21-11-20-16(3)9-18(5)27-22(20)12-24(21)29-26(19)25(14)23-10-15(2)17(4)13-28(23)6;1-14-6-9-19-20-11-18-8-7-17(4)26-21(18)12-23(20)28-25(19)24(14)22-10-15(2)16(3)13-27(22)5/h7-14H,1-6H3;2*7-13H,1-6H3;6-13H,1-5H3/q4*+1/i3D3,5D3;4D3;3D3,4D3;3D3
InChIKeyFYBAMGICDSFXIR-XLLJZGSBSA-N
MW1529.09 g/mol
LogP24.97
Rot. Bonds10

About 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline

2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline (PubChem CID 158696897) has the molecular formula C104H99N7O4+4 and a molecular weight of 1529.09 g/mol. Its IUPAC name is 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline.

Molecular Properties

Compound Name2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
PubChem CID158696897
Molecular FormulaC104H99N7O4+4
Molecular Weight1529.09 g/mol
Exact Mass1527.89
IUPAC Name2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc4cc(C)ccc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)c(C)cc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)cc(C([2H])([2H])[2H])c4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)ccc4cc23)cc1C
InChIInChI=1S/C27H26NO.2C26H25N2O.C25H23N2O/c1-15-7-8-20-12-22-24(13-21(20)9-15)29-27-25(22)17(3)10-18(4)26(27)23-11-16(2)19(5)14-28(23)6;1-14-7-8-20-21-11-19-9-16(3)18(5)27-22(19)12-24(21)29-26(20)25(14)23-10-15(2)17(4)13-28(23)6;1-14-7-8-19-21-11-20-16(3)9-18(5)27-22(20)12-24(21)29-26(19)25(14)23-10-15(2)17(4)13-28(23)6;1-14-6-9-19-20-11-18-8-7-17(4)26-21(18)12-23(20)28-25(19)24(14)22-10-15(2)16(3)13-27(22)5/h7-14H,1-6H3;2*7-13H,1-6H3;6-13H,1-5H3/q4*+1/i3D3,5D3;4D3;3D3,4D3;3D3
InChIKeyFYBAMGICDSFXIR-XLLJZGSBSA-N
XLogP24.97
TPSA106.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms115
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001529.09
LogP ≤ 524.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline with MolForge

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Related Compounds

9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline
CID 162213274
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898
2-(3,8-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;2-[3,9-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;4-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-3-methyl-11-(trideuteriomethyl)-[1]benzofuro[2,3-b]quinoline
CID 158153748
2-(1,3-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethyl-4-phenylpyridin-1-ium;2-(3,9-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1,5-dimethyl-4-phenylpyridin-1-ium;2-(3,9-dimethylnaphtho[2,3-b][1]benzofuran-4-yl)-1-methyl-4-phenylpyridin-1-ium;1,5-dimethyl-4-phenyl-2-(1,3,9-trimethylnaphtho[2,3-b][1]benzofuran-4-yl)pyridin-1-ium
CID 159419074
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
2,7-dimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine;8-(1,5-dimethylpyridin-1-ium-2-yl)-2,5,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,5,7-trimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 159209253
2-(1,3-dimethyldibenzofuran-4-yl)-1,5-dimethylpyridin-1-ium;1,4,5-trimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium
CID 158855776
2-tert-butyl-8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 157370919
1-methyl-2-[3-methyl-7,9-bis(trideuteriomethyl)dibenzofuran-4-yl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 168730919
8-(1,5-dimethylpyridin-1-ium-2-yl)-2,5,7-trimethyl-[1]benzofuro[2,3-b]pyridine;2,7-dimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,5,7-trimethyl-8-(1-methyl-4-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;2,5,7-trimethyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 158896082
16-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-17-methyl-9,14-dioxa-4-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 159507953
1-methyl-6-(3-methylnaphtho[2,3-b][1]benzofuran-4-yl)-3-(trideuteriomethyl)pyridazin-1-ium
CID 140827648

Frequently Asked Questions

What is the IUPAC name of 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline?
The IUPAC name of 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline (CID 158696897) is 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline.
What is the SMILES notation for 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline?
The canonical SMILES for 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)cc(C([2H])([2H])[2H])c3c2oc2cc4cc(C)ccc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)c(C)cc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)cc(C([2H])([2H])[2H])c4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2oc2cc4nc(C)ccc4cc23)cc1C.
What is the InChIKey of 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline?
The InChIKey is FYBAMGICDSFXIR-XLLJZGSBSA-N. The full InChI is InChI=1S/C27H26NO.2C26H25N2O.C25H23N2O/c1-15-7-8-20-12-22-24(13-21(20)9-15)29-27-25(22)17(3)10-18(4)26(27)23-11-16(2)19(5)14-28(23)6;1-14-7-8-20-21-11-19-9-16(3)18(5)27-22(19)12-24(21)29-26(20)25(14)23-10-15(2)17(4)13-28(23)6;1-14-7-8-19-21-11-20-16(3)9-18(5)27-22(20)12-24(21)29-26(19)25(14)23-10-15(2)17(4)13-28(23)6;1-14-6-9-19-20-11-18-8-7-17(4)26-21(18)12-23(20)28-25(19)24(14)22-10-15(2)16(3)13-27(22)5/h7-14H,1-6H3;2*7-13H,1-6H3;6-13H,1-5H3/q4*+1/i3D3,5D3;4D3;3D3,4D3;3D3.
What are the key properties of 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline?
2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline has a molecular weight of 1529.09 g/mol, XLogP of 24.97, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,8-dimethyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,8-dimethyl-4-(trideuteriomethyl)-[1]benzofuro[3,2-g]quinoline;9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline is sourced from PubChem (CID 158696897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).