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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium

C140H194N10O+6 — CID 157235978

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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 157235978) has the molecular formula C140H194N10O+6 and a molecular weight of 2033.16 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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 157235978
• Molecular Formula: C140H194N10O+6
• Molecular Weight: 2033.16 g/mol
• Exact Mass: 2031.54
• 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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C.Cc1cccc2c3ccccc3n3c4ccccc4[n+](C)c3c12.Cc1cccc2c3ccccc3n3cc[n+](C)c3c12.Cc1ccccc1-c1cccc[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)cc[n+]1C
• InChI: InChI=1S/C21H17N2.C21H19N2.C19H16NO.C17H15N2.C17H17N2.C13H14N.16C2H6/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;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2;1-12-6-5-8-14-13-7-3-4-9-15(13)19-11-10-18(2)17(19)16(12)14;1-14-8-6-7-11-16(14)17-18(2)12-13-19(17)15-9-4-3-5-10-15;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;16*1-2/h3-13H,1-2H3;3-15H,1-2H3;3-12H,1-2H3;3-11H,1-2H3;3-13H,1-2H3;3-10H,1-2H3;16*1-2H3/q6*+1
• InChIKey: NNDGOEPJAMWSIV-UHFFFAOYSA-N
• XLogP: 38.91
• TPSA: 55.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2033.16
LogP ≤ 5	38.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 157235978) 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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c(oc3ccccc32)c1-c1cccc[n+]1C.Cc1cccc2c3ccccc3n3c4ccccc4[n+](C)c3c12.Cc1cccc2c3ccccc3n3cc[n+](C)c3c12.Cc1ccccc1-c1cccc[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)cc[n+]1C.

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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is NNDGOEPJAMWSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2.C21H19N2.C19H16NO.C17H15N2.C17H17N2.C13H14N.16C2H6/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;1-13-10-11-15-14-7-3-4-9-17(14)21-19(15)18(13)16-8-5-6-12-20(16)2;1-12-6-5-8-14-13-7-3-4-9-15(13)19-11-10-18(2)17(19)16(12)14;1-14-8-6-7-11-16(14)17-18(2)12-13-19(17)15-9-4-3-5-10-15;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;16*1-2/h3-13H,1-2H3;3-15H,1-2H3;3-12H,1-2H3;3-11H,1-2H3;3-13H,1-2H3;3-10H,1-2H3;16*1-2H3/q6*+1;;;;;;;;;;;;;;;;.

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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 2033.16 g/mol, XLogP of 38.91, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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;1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium;1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 157235978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).