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

C100H88N4O4+4 — CID 159852112

IUPAC1,4-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
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2c4ccccc4ccc32)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2ccc4ccccc4c23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3oc4ccc5ccccc5c4c3cc2C)cc1C
InChIInChI=1S/4C25H22NO/c1-15-9-23(26(4)14-17(15)3)20-13-22-21-11-18-7-5-6-8-19(18)12-25(21)27-24(22)10-16(20)2;1-15-12-22(26(4)14-17(15)3)20-13-24-21(11-16(20)2)25-19-8-6-5-7-18(19)9-10-23(25)27-24;1-15-11-22(26(4)14-17(15)3)20-13-21-24(12-16(20)2)27-23-10-9-18-7-5-6-8-19(18)25(21)23;1-15-11-23(26(4)14-17(15)3)21-13-22-20-10-9-18-7-5-6-8-19(18)25(20)27-24(22)12-16(21)2/h4*5-14H,1-4H3/q4*+1/i4*3D3
InChIKeyDNKKLFMQQGQZGI-DMRHAWKWSA-N
MW1421.90 g/mol
LogP24.62
Rot. Bonds8

About 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

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 (PubChem CID 159852112) has the molecular formula C100H88N4O4+4 and a molecular weight of 1421.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4-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
PubChem CID159852112
Molecular FormulaC100H88N4O4+4
Molecular Weight1421.90 g/mol
Exact Mass1420.75
IUPAC Name1,4-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
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2c4ccccc4ccc32)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2ccc4ccccc4c23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3oc4ccc5ccccc5c4c3cc2C)cc1C
InChIInChI=1S/4C25H22NO/c1-15-9-23(26(4)14-17(15)3)20-13-22-21-11-18-7-5-6-8-19(18)12-25(21)27-24(22)10-16(20)2;1-15-12-22(26(4)14-17(15)3)20-13-24-21(11-16(20)2)25-19-8-6-5-7-18(19)9-10-23(25)27-24;1-15-11-22(26(4)14-17(15)3)20-13-21-24(12-16(20)2)27-23-10-9-18-7-5-6-8-19(18)25(21)23;1-15-11-23(26(4)14-17(15)3)21-13-22-20-10-9-18-7-5-6-8-19(18)25(20)27-24(22)12-16(21)2/h4*5-14H,1-4H3/q4*+1/i4*3D3
InChIKeyDNKKLFMQQGQZGI-DMRHAWKWSA-N
XLogP24.62
TPSA68.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001421.90
LogP ≤ 524.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
2-methyl-3-(6-methyl-10-oxapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaen-7-yl)isoquinolin-2-ium
CID 176787840
1,5-dimethyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenylpyridin-1-ium;5,9-dimethyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline;1-methyl-2-(9-methylnaphtho[2,1-b][1]benzofuran-10-yl)-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium;9-methyl-10-[1-methyl-4-phenyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-c]isoquinoline
CID 159392134
14-methyl-13-(2-methylphenyl)-17-oxa-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 140871315
8-methyl-7-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170251300
7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-5-(trideuteriomethyl)-10-oxa-6-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 176823676
6-methyl-7-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-4-(trideuteriomethyl)-9-oxa-5-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 176823822
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
13,15-dimethyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;12-(2,4-dimethylphenyl)-13,15-dimethyl-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-3-aza-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;13-methyl-12-(2-methylphenyl)-17-oxa-13-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene;bis(13-methyl-12-[2-methyl-4-(trideuteriomethyl)phenyl]-15-(trideuteriomethyl)-17-oxa-13-azoniatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene)
CID 159703692
1-methyl-2-[3-methyl-1-(trideuteriomethyl)naphtho[2,3-b][1]benzofuran-4-yl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140827654
7-methyl-8-(1,4,5-trimethylpyridin-1-ium-2-yl)dibenzofuran-1-carbonitrile
CID 170251327
9-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,3,8-trimethyl-[1]benzofuro[3,2-g]quinoline
CID 158696898

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2c4ccccc4ccc32)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2cc4ccccc4cc23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3c(cc2C)oc2ccc4ccccc4c23)cc1C.[2H]C([2H])([2H])c1c[n+](C)c(-c2cc3oc4ccc5ccccc5c4c3cc2C)cc1C.
What is the InChIKey of 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?
The InChIKey is DNKKLFMQQGQZGI-DMRHAWKWSA-N. The full InChI is InChI=1S/4C25H22NO/c1-15-9-23(26(4)14-17(15)3)20-13-22-21-11-18-7-5-6-8-19(18)12-25(21)27-24(22)10-16(20)2;1-15-12-22(26(4)14-17(15)3)20-13-24-21(11-16(20)2)25-19-8-6-5-7-18(19)9-10-23(25)27-24;1-15-11-22(26(4)14-17(15)3)20-13-21-24(12-16(20)2)27-23-10-9-18-7-5-6-8-19(18)25(21)23;1-15-11-23(26(4)14-17(15)3)21-13-22-20-10-9-18-7-5-6-8-19(18)25(20)27-24(22)12-16(21)2/h4*5-14H,1-4H3/q4*+1/i4*3D3.
What are the key properties of 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?
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 has a molecular weight of 1421.90 g/mol, XLogP of 24.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159852112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).