ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium

C163H228N11+7 — CID 159427099

About ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium

ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium (PubChem CID 159427099) has the molecular formula C163H228N11+7 and a molecular weight of 2341.69 g/mol. Its IUPAC name is ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium.

Molecular Properties

• Compound Name: ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium
• PubChem CID: 159427099
• Molecular Formula: C163H228N11+7
• Molecular Weight: 2341.69 g/mol
• Exact Mass: 2339.81
• IUPAC Name: ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1-c1cc2ccccc2c[n+]1C.Cc1ccccc1-c1ccc2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)cc[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)cc[n+]1C
• InChI: InChI=1S/2C21H19N2.2C17H17N2.3C17H16N.18C2H6/c2*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;2*1-14-8-6-7-11-16(14)17-18(2)12-13-19(17)15-9-4-3-5-10-15;1-13-7-3-6-10-16(13)17-11-14-8-4-5-9-15(14)12-18(17)2;1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2;18*1-2/h2*3-15H,1-2H3;2*3-13H,1-2H3;3*3-12H,1-2H3;18*1-2H3/q7*+1
• InChIKey: MSYSTTYMTJSTRC-UHFFFAOYSA-N
• XLogP: 44.81
• TPSA: 46.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2341.69
LogP ≤ 5	44.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The IUPAC name of ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium (CID 159427099) is ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium.

What is the SMILES notation for ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The canonical SMILES for ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1c2ccccc2cc[n+]1C.Cc1ccccc1-c1cc2ccccc2c[n+]1C.Cc1ccccc1-c1ccc2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)c2ccccc2[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)cc[n+]1C.Cc1ccccc1-c1n(-c2ccccc2)cc[n+]1C.

What is the InChIKey of ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium?

The InChIKey is MSYSTTYMTJSTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H19N2.2C17H17N2.3C17H16N.18C2H6/c2*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;2*1-14-8-6-7-11-16(14)17-18(2)12-13-19(17)15-9-4-3-5-10-15;1-13-7-3-6-10-16(13)17-11-14-8-4-5-9-15(14)12-18(17)2;1-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)11-12-18(17)2;1-13-7-3-5-9-15(13)17-12-11-14-8-4-6-10-16(14)18(17)2;18*1-2/h2*3-15H,1-2H3;2*3-13H,1-2H3;3*3-12H,1-2H3;18*1-2H3/q7*+1;;;;;;;;;;;;;;;;;;.

What are the key properties of ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium?

ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium has a molecular weight of 2341.69 g/mol, XLogP of 44.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methyl-1-(2-methylphenyl)isoquinolin-2-ium;2-methyl-3-(2-methylphenyl)isoquinolin-2-ium;bis(1-methyl-2-(2-methylphenyl)-3-phenylbenzimidazol-1-ium);bis(1-methyl-2-(2-methylphenyl)-3-phenylimidazol-1-ium);1-methyl-2-(2-methylphenyl)quinolin-1-ium is sourced from PubChem (CID 159427099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).