2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine

C95H85N10O5+5 — CID 161197666

IUPAC2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine
SMILESCc1cc2c(cn1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2n1.[2H]C([2H])([2H])c1nc(C)c(-c2cccc[n+]2C)c2oc3ccccc3c12.[2H]C([2H])([2H])c1nccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c12
InChIInChI=1S/5C19H17N2O/c1-12-17-14-8-4-5-10-16(14)22-19(17)18(13(2)20-12)15-9-6-7-11-21(15)3;1-12-7-9-14-15-10-8-13(2)20-19(15)22-18(14)17(12)16-6-4-5-11-21(16)3;1-12-7-9-14-18-16(10-8-13(2)20-18)22-19(14)17(12)15-6-4-5-11-21(15)3;1-12-7-8-14-18-13(2)20-10-9-16(18)22-19(14)17(12)15-6-4-5-11-21(15)3;1-12-7-8-14-15-10-13(2)20-11-17(15)22-19(14)18(12)16-6-4-5-9-21(16)3/h5*4-11H,1-3H3/q5*+1/i1D3;;;2D3;
InChIKeyVLOJQPOMMLRLDN-NDVYNLBXSA-N
MW1452.83 g/mol
LogP20.45
Rot. Bonds7

About 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine

2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine (PubChem CID 161197666) has the molecular formula C95H85N10O5+5 and a molecular weight of 1452.83 g/mol. Its IUPAC name is 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine
PubChem CID161197666
Molecular FormulaC95H85N10O5+5
Molecular Weight1452.83 g/mol
Exact Mass1451.71
IUPAC Name2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine
SMILESCc1cc2c(cn1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2n1.[2H]C([2H])([2H])c1nc(C)c(-c2cccc[n+]2C)c2oc3ccccc3c12.[2H]C([2H])([2H])c1nccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c12
InChIInChI=1S/5C19H17N2O/c1-12-17-14-8-4-5-10-16(14)22-19(17)18(13(2)20-12)15-9-6-7-11-21(15)3;1-12-7-9-14-15-10-8-13(2)20-19(15)22-18(14)17(12)16-6-4-5-11-21(16)3;1-12-7-9-14-18-16(10-8-13(2)20-18)22-19(14)17(12)15-6-4-5-11-21(15)3;1-12-7-8-14-18-13(2)20-10-9-16(18)22-19(14)17(12)15-6-4-5-11-21(15)3;1-12-7-8-14-15-10-13(2)20-11-17(15)22-19(14)18(12)16-6-4-5-9-21(16)3/h5*4-11H,1-3H3/q5*+1/i1D3;;;2D3;
InChIKeyVLOJQPOMMLRLDN-NDVYNLBXSA-N
XLogP20.45
TPSA149.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001452.83
LogP ≤ 520.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

7-methyl-8-(1-methylpyridin-1-ium-2-yl)-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine
CID 169015495
7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 123481860
4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium
CID 157141464
9-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-h]quinoline
CID 140828029
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
20-methyl-21-(1-methylpyridin-1-ium-2-yl)-23-oxa-25-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 171051736
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
2,8-dimethyl-9-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine
CID 158917174
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
ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium;7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;bis(7-methyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-c]pyridine);7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 159110388
2-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 123627897
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

Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine (CID 161197666) is 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine is Cc1cc2c(cn1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(n1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c2n1.[2H]C([2H])([2H])c1nc(C)c(-c2cccc[n+]2C)c2oc3ccccc3c12.[2H]C([2H])([2H])c1nccc2oc3c(-c4cccc[n+]4C)c(C)ccc3c12.
What is the InChIKey of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine?
The InChIKey is VLOJQPOMMLRLDN-NDVYNLBXSA-N. The full InChI is InChI=1S/5C19H17N2O/c1-12-17-14-8-4-5-10-16(14)22-19(17)18(13(2)20-12)15-9-6-7-11-21(15)3;1-12-7-9-14-15-10-8-13(2)20-19(15)22-18(14)17(12)16-6-4-5-11-21(16)3;1-12-7-9-14-18-16(10-8-13(2)20-18)22-19(14)17(12)15-6-4-5-11-21(15)3;1-12-7-8-14-18-13(2)20-10-9-16(18)22-19(14)17(12)15-6-4-5-11-21(15)3;1-12-7-8-14-15-10-13(2)20-11-17(15)22-19(14)18(12)16-6-4-5-9-21(16)3/h5*4-11H,1-3H3/q5*+1/i1D3;;;2D3;.
What are the key properties of 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine?
2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine has a molecular weight of 1452.83 g/mol, XLogP of 20.45, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-6-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[3,2-b]pyridine;2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;3,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-c]pyridine;3-methyl-4-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine;7-methyl-6-(1-methylpyridin-1-ium-2-yl)-1-(trideuteriomethyl)-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 161197666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).