3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium

C173H251N18+5 — CID 161468164

About 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium

3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium (PubChem CID 161468164) has the molecular formula C173H251N18+5 and a molecular weight of 2583.04 g/mol. Its IUPAC name is 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium.

Molecular Properties

• Compound Name: 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
• PubChem CID: 161468164
• Molecular Formula: C173H251N18+5
• Molecular Weight: 2583.04 g/mol
• Exact Mass: 2581.02
• IUPAC Name: 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccc2c3ccccc3c3cc[n+](C)n3c12.Cc1cccc2c3ccccc3n3c4ccccc4[n+](C)c3c12.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-n1ccc[n+]1C.Cc1ccccc1N1C=CN(C)[C@@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@@H]1C.Cc1ccccc1N1c2ncccc2N(C)[C@@H]1C.Cc1ccnc2c3ccccc3n3c4ccccc4[n+](C)c3c12
• InChI: InChI=1S/C21H17N2.C21H19N2.C20H16N3.C17H15N2.C16H18N2.C15H17N3.C12H16N2.C11H13N2.20C2H6/c1-14-8-7-10-16-15-9-3-4-11-17(15)23-19-13-6-5-12-18(19)22(2)21(23)20(14)16;1-16-10-6-7-13-18(16)21-22(2)19-14-8-9-15-20(19)23(21)17-11-4-3-5-12-17;1-13-11-12-21-19-14-7-3-4-8-15(14)23-17-10-6-5-9-16(17)22(2)20(23)18(13)19;1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-18(2)19(16)17(12)15;1-12-8-4-5-9-14(12)18-13(2)17(3)15-10-6-7-11-16(15)18;1-11-7-4-5-8-13(11)18-12(2)17(3)14-9-6-10-16-15(14)18;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;20*1-2/h3-13H,1-2H3;3-15H,1-2H3;3-12H,1-2H3;3-11H,1-2H3;4-11,13H,1-3H3;4-10,12H,1-3H3;4-9,11H,1-3H3;3-9H,1-2H3;20*1-2H3/q4*+1;;;;+1;;;;;;;;;;;;;;;;;;;;/t;;;;13-;12-;11-;;;;;;;;;;;;;;;;;;;;;/m....000...................../s1
• InChIKey: IUBSULRCAZYUCV-RQEBAHNXSA-N
• XLogP: 48.22
• TPSA: 87.71 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2583.04
LogP ≤ 5	48.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?

The IUPAC name of 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium (CID 161468164) is 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium.

What is the SMILES notation for 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?

The canonical SMILES for 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccc2c3ccccc3c3cc[n+](C)n3c12.Cc1cccc2c3ccccc3n3c4ccccc4[n+](C)c3c12.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-n1ccc[n+]1C.Cc1ccccc1N1C=CN(C)[C@@H]1C.Cc1ccccc1N1c2ccccc2N(C)[C@@H]1C.Cc1ccccc1N1c2ncccc2N(C)[C@@H]1C.Cc1ccnc2c3ccccc3n3c4ccccc4[n+](C)c3c12.

What is the InChIKey of 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?

The InChIKey is IUBSULRCAZYUCV-RQEBAHNXSA-N. The full InChI is InChI=1S/C21H17N2.C21H19N2.C20H16N3.C17H15N2.C16H18N2.C15H17N3.C12H16N2.C11H13N2.20C2H6/c1-14-8-7-10-16-15-9-3-4-11-17(15)23-19-13-6-5-12-18(19)22(2)21(23)20(14)16;1-16-10-6-7-13-18(16)21-22(2)19-14-8-9-15-20(19)23(21)17-11-4-3-5-12-17;1-13-11-12-21-19-14-7-3-4-8-15(14)23-17-10-6-5-9-16(17)22(2)20(23)18(13)19;1-12-6-5-9-15-13-7-3-4-8-14(13)16-10-11-18(2)19(16)17(12)15;1-12-8-4-5-9-14(12)18-13(2)17(3)15-10-6-7-11-16(15)18;1-11-7-4-5-8-13(11)18-12(2)17(3)14-9-6-10-16-15(14)18;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;20*1-2/h3-13H,1-2H3;3-15H,1-2H3;3-12H,1-2H3;3-11H,1-2H3;4-11,13H,1-3H3;4-10,12H,1-3H3;4-9,11H,1-3H3;3-9H,1-2H3;20*1-2H3/q4*+1;;;;+1;;;;;;;;;;;;;;;;;;;;/t;;;;13-;12-;11-;;;;;;;;;;;;;;;;;;;;;/m....000...................../s1.

What are the key properties of 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium?

3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium has a molecular weight of 2583.04 g/mol, XLogP of 48.22, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;3,21-dimethyl-6,14-diaza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-benzimidazole;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazo[4,5-b]pyridine;(2S)-1,2-dimethyl-3-(2-methylphenyl)-2H-imidazole;1,11-dimethylpyrazolo[1,5-f]phenanthridin-1-ium;ethane;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;2-methyl-1-(2-methylphenyl)pyrazol-2-ium is sourced from PubChem (CID 161468164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).