8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium

C81H81N11O2+4 — CID 157379235

IUPAC8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccccc1-n1c2ccccc2c[n+]1C.Cc1ccccc1-n1ccc[n+]1C.Cc1ccccc1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C22H19N2O.C21H18N3O.C15H15N2.C12H16N2.C11H13N2/c1-14-12-13-16-15-8-4-7-11-19(15)25-21(16)20(14)22-23(2)17-9-5-6-10-18(17)24(22)3;1-13-10-11-14-15-7-6-12-22-20(15)25-19(14)18(13)21-23(2)16-8-4-5-9-17(16)24(21)3;1-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)11-16(17)2;1-10-6-4-5-7-12(10)14-9-8-13(3)11(14)2;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2/h4-13H,1-3H3;4-12H,1-3H3;3-11H,1-2H3;4-9,11H,1-3H3;3-9H,1-2H3/q3*+1;;+1/t;;;11-;/m...0./s1
InChIKeyRRMYZBRIRVJLKB-AGDVODHCSA-N
MW1240.61 g/mol
LogP16.09
Rot. Bonds5

About 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium

8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium (PubChem CID 157379235) has the molecular formula C81H81N11O2+4 and a molecular weight of 1240.61 g/mol. Its IUPAC name is 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium.

Molecular Properties

Compound Name8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
PubChem CID157379235
Molecular FormulaC81H81N11O2+4
Molecular Weight1240.61 g/mol
Exact Mass1239.66
IUPAC Name8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccccc1-n1c2ccccc2c[n+]1C.Cc1ccccc1-n1ccc[n+]1C.Cc1ccccc1N1C=CN(C)[C@@H]1C
InChIInChI=1S/C22H19N2O.C21H18N3O.C15H15N2.C12H16N2.C11H13N2/c1-14-12-13-16-15-8-4-7-11-19(15)25-21(16)20(14)22-23(2)17-9-5-6-10-18(17)24(22)3;1-13-10-11-14-15-7-6-12-22-20(15)25-19(14)18(13)21-23(2)16-8-4-5-9-17(16)24(21)3;1-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)11-16(17)2;1-10-6-4-5-7-12(10)14-9-8-13(3)11(14)2;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2/h4-13H,1-3H3;4-12H,1-3H3;3-11H,1-2H3;4-9,11H,1-3H3;3-9H,1-2H3/q3*+1;;+1/t;;;11-;/m...0./s1
InChIKeyRRMYZBRIRVJLKB-AGDVODHCSA-N
XLogP16.09
TPSA80.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001240.61
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium with MolForge

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Related Compounds

8-Butyl-14-[7,7-diethyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123197392
8-Butyl-14-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-3-oxa-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123438396
14-[[9-Methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123762706
14-[[4-[1-[2-[2-[2-Methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]dibenzofuran-3-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123895865
22-Methyl-14-[[9-methyl-1-[1-[2-[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]ethyl]quinolin-1-ium-2-yl]carbazol-2-yl]methyl]-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123931074
N-fluoro-N-[2-[4-[1-(2-methylphenyl)imidazol-2-yl]dibenzofuran-3-yl]propan-2-yl]-2-pyrazol-1-ylaniline
CID 144623778
22,22'-Dimethyl-17-[4-(trifluoromethyl)-5-aza-6,8-diazoniatricyclo[6.4.0.02,6]dodeca-1(12),2(6),3,8,10-pentaen-5-yl]spiro[3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16(21),17,19,22-undecaene-14,14'-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
CID 145671448
8-Butyl-8',8'-diethyl-4'-(trifluoromethyl)spiro[3-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene-14,7'-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene]
CID 145671466
22'-Methyl-12-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]spiro[24-oxa-11-azoniahexacyclo[12.11.0.02,11.05,10.017,25.018,23]pentacosa-1(14),2(11),3,5,7,9,15,17(25),18,20,22-undecaene-13,14'-3-oxa-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene]
CID 145671525
8-[1-[2,6-Di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium-2-yl]-2-fluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464287
2,5-Difluoro-7-methyl-8-[1-methyl-3-(2-phenylphenyl)benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464366
8-[1-(2,6-Diphenylphenyl)-3-methylbenzimidazol-3-ium-2-yl]-2,4-difluoro-7-methyl-[1]benzofuro[2,3-b]pyridine
CID 153464379

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The IUPAC name of 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium (CID 157379235) is 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium.
What is the SMILES notation for 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The canonical SMILES for 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium is Cc1ccc2c(oc3ccccc32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1n(C)c2ccccc2[n+]1C.Cc1ccccc1-n1c2ccccc2c[n+]1C.Cc1ccccc1-n1ccc[n+]1C.Cc1ccccc1N1C=CN(C)[C@@H]1C.
What is the InChIKey of 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
The InChIKey is RRMYZBRIRVJLKB-AGDVODHCSA-N. The full InChI is InChI=1S/C22H19N2O.C21H18N3O.C15H15N2.C12H16N2.C11H13N2/c1-14-12-13-16-15-8-4-7-11-19(15)25-21(16)20(14)22-23(2)17-9-5-6-10-18(17)24(22)3;1-13-10-11-14-15-7-6-12-22-20(15)25-19(14)18(13)21-23(2)16-8-4-5-9-17(16)24(21)3;1-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)11-16(17)2;1-10-6-4-5-7-12(10)14-9-8-13(3)11(14)2;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2/h4-13H,1-3H3;4-12H,1-3H3;3-11H,1-2H3;4-9,11H,1-3H3;3-9H,1-2H3/q3*+1;;+1/t;;;11-;/m...0./s1.
What are the key properties of 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?
8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium has a molecular weight of 1240.61 g/mol, XLogP of 16.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-dimethylbenzimidazol-3-ium-2-yl)-7-methyl-[1]benzofuro[2,3-b]pyridine;1,3-dimethyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;2-methyl-1-(2-methylphenyl)indazol-2-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium is sourced from PubChem (CID 157379235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).