1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium

C117H178N9+5 — CID 159083960

About 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium

1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium (PubChem CID 159083960) has the molecular formula C117H178N9+5 and a molecular weight of 1710.77 g/mol. Its IUPAC name is 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium.

Molecular Properties

• Compound Name: 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
• PubChem CID: 159083960
• Molecular Formula: C117H178N9+5
• Molecular Weight: 1710.77 g/mol
• Exact Mass: 1709.42
• IUPAC Name: 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium
• SMILES: C/C=C\C(=C(C)C)c1n(-c2ccccc2)c2ccccc2[n+]1C.C/C=C\C(=C(C)C)c1n(-c2ccccc2)cc[n+]1C.C/C=c1\c(=C(C)C)c2n(c3ccccc13)c1ccccc1[n+]2C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccc2c3ccccc3n3cc[n+](C)c3c12.Cc1ccccc1-c1cccc[n+]1C
• InChI: InChI=1S/C21H21N2.C21H23N2.C17H15N2.C17H21N2.C13H14N.14C2H6/c1-5-15-16-10-6-7-11-17(16)23-19-13-9-8-12-18(19)22(4)21(23)20(15)14(2)3;1-5-11-18(16(2)3)21-22(4)19-14-9-10-15-20(19)23(21)17-12-7-6-8-13-17;1-12-6-5-8-14-13-7-3-4-9-15(13)19-11-10-18(2)17(19)16(12)14;1-5-9-16(14(2)3)17-18(4)12-13-19(17)15-10-7-6-8-11-15;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;14*1-2/h5-13H,1-4H3;5-15H,1-4H3;3-11H,1-2H3;5-13H,1-4H3;3-10H,1-2H3;14*1-2H3/q5*+1;;;;;;;;;;;;;;/b15-5-;11-5-;;9-5-
• InChIKey: TZZGYKCHVGEDSR-SACWOOTLSA-N
• XLogP: 31.79
• TPSA: 38.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1710.77
LogP ≤ 5	31.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The IUPAC name of 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium (CID 159083960) is 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium.

What is the SMILES notation for 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The canonical SMILES for 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium is C/C=C\C(=C(C)C)c1n(-c2ccccc2)c2ccccc2[n+]1C.C/C=C\C(=C(C)C)c1n(-c2ccccc2)cc[n+]1C.C/C=c1\c(=C(C)C)c2n(c3ccccc13)c1ccccc1[n+]2C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cccc2c3ccccc3n3cc[n+](C)c3c12.Cc1ccccc1-c1cccc[n+]1C.

What is the InChIKey of 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?

The InChIKey is TZZGYKCHVGEDSR-SACWOOTLSA-N. The full InChI is InChI=1S/C21H21N2.C21H23N2.C17H15N2.C17H21N2.C13H14N.14C2H6/c1-5-15-16-10-6-7-11-17(16)23-19-13-9-8-12-18(19)22(4)21(23)20(15)14(2)3;1-5-11-18(16(2)3)21-22(4)19-14-9-10-15-20(19)23(21)17-12-7-6-8-13-17;1-12-6-5-8-14-13-7-3-4-9-15(13)19-11-10-18(2)17(19)16(12)14;1-5-9-16(14(2)3)17-18(4)12-13-19(17)15-10-7-6-8-11-15;1-11-7-3-4-8-12(11)13-9-5-6-10-14(13)2;14*1-2/h5-13H,1-4H3;5-15H,1-4H3;3-11H,1-2H3;5-13H,1-4H3;3-10H,1-2H3;14*1-2H3/q5*+1;;;;;;;;;;;;;;/b15-5-;11-5-;;9-5-;;;;;;;;;;;;;;;.

What are the key properties of 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium?

1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium has a molecular weight of 1710.77 g/mol, XLogP of 31.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium;ethane;(5Z)-5-ethylidene-7-methyl-6-propan-2-ylidenebenzimidazolo[1,2-a]quinolin-7-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylbenzimidazol-1-ium;1-methyl-2-[(4Z)-2-methylhexa-2,4-dien-3-yl]-3-phenylimidazol-1-ium;1-methyl-2-(2-methylphenyl)pyridin-1-ium is sourced from PubChem (CID 159083960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).