ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium

C156H191N12S2+7 — CID 158367839

About ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium

ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium (PubChem CID 158367839) has the molecular formula C156H191N12S2+7 and a molecular weight of 2298.46 g/mol. Its IUPAC name is ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium.

Molecular Properties

• Compound Name: ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium
• PubChem CID: 158367839
• Molecular Formula: C156H191N12S2+7
• Molecular Weight: 2298.46 g/mol
• Exact Mass: 2296.47
• IUPAC Name: ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1c2cc3ccccc3cc2cc[n+]1C.Cc1ccccc1-c1c2cc3ccccc3cc2cn[n+]1C.Cc1ccccc1-c1c2cc3ccccc3cc2nc[n+]1C.Cc1ccccc1-c1c2sc3ccccc3c2cc[n+]1C.Cc1ccccc1-c1c2sccc2nc[n+]1C.Cc1ccccc1-c1cnc2cc3ccccc3cc2[n+]1C.Cc1ccccc1-c1cnc2ccccc2[n+]1C
• InChI: InChI=1S/C21H18N.3C20H17N2.C19H16NS.C16H15N2.C14H13N2S.13C2H6/c1-15-7-3-6-10-19(15)21-20-14-17-9-5-4-8-16(17)13-18(20)11-12-22(21)2;1-14-7-3-6-10-18(14)20-19-12-16-9-5-4-8-15(16)11-17(19)13-21-22(20)2;1-14-7-3-6-10-17(14)20-18-11-15-8-4-5-9-16(15)12-19(18)21-13-22(20)2;1-14-7-3-6-10-17(14)20-13-21-18-11-15-8-4-5-9-16(15)12-19(18)22(20)2;1-13-7-3-4-8-14(13)18-19-16(11-12-20(18)2)15-9-5-6-10-17(15)21-19;1-12-7-3-4-8-13(12)16-11-17-14-9-5-6-10-15(14)18(16)2;1-10-5-3-4-6-11(10)13-14-12(7-8-17-14)15-9-16(13)2;13*1-2/h3-14H,1-2H3;3*3-13H,1-2H3;3-12H,1-2H3;3-11H,1-2H3;3-9H,1-2H3;13*1-2H3/q7*+1
• InChIKey: PBUPJUYBKMIRQN-UHFFFAOYSA-N
• XLogP: 41.68
• TPSA: 91.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2298.46
LogP ≤ 5	41.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', '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)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium?

The IUPAC name of ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium (CID 158367839) is ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium.

What is the SMILES notation for ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium?

The canonical SMILES for ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1-c1c2cc3ccccc3cc2cc[n+]1C.Cc1ccccc1-c1c2cc3ccccc3cc2cn[n+]1C.Cc1ccccc1-c1c2cc3ccccc3cc2nc[n+]1C.Cc1ccccc1-c1c2sc3ccccc3c2cc[n+]1C.Cc1ccccc1-c1c2sccc2nc[n+]1C.Cc1ccccc1-c1cnc2cc3ccccc3cc2[n+]1C.Cc1ccccc1-c1cnc2ccccc2[n+]1C.

What is the InChIKey of ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium?

The InChIKey is PBUPJUYBKMIRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N.3C20H17N2.C19H16NS.C16H15N2.C14H13N2S.13C2H6/c1-15-7-3-6-10-19(15)21-20-14-17-9-5-4-8-16(17)13-18(20)11-12-22(21)2;1-14-7-3-6-10-18(14)20-19-12-16-9-5-4-8-15(16)11-17(19)13-21-22(20)2;1-14-7-3-6-10-17(14)20-18-11-15-8-4-5-9-16(15)12-19(18)21-13-22(20)2;1-14-7-3-6-10-17(14)20-13-21-18-11-15-8-4-5-9-16(15)12-19(18)22(20)2;1-13-7-3-4-8-14(13)18-19-16(11-12-20(18)2)15-9-5-6-10-17(15)21-19;1-12-7-3-4-8-13(12)16-11-17-14-9-5-6-10-15(14)18(16)2;1-10-5-3-4-6-11(10)13-14-12(7-8-17-14)15-9-16(13)2;13*1-2/h3-14H,1-2H3;3*3-13H,1-2H3;3-12H,1-2H3;3-11H,1-2H3;3-9H,1-2H3;13*1-2H3/q7*+1;;;;;;;;;;;;;.

What are the key properties of ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium?

ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium has a molecular weight of 2298.46 g/mol, XLogP of 41.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-methyl-1-(2-methylphenyl)benzo[g]isoquinolin-2-ium;3-methyl-4-(2-methylphenyl)benzo[g]phthalazin-3-ium;3-methyl-4-(2-methylphenyl)benzo[g]quinazolin-3-ium;4-methyl-3-(2-methylphenyl)benzo[g]quinoxalin-4-ium;2-methyl-1-(2-methylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;1-methyl-2-(2-methylphenyl)quinoxalin-1-ium;3-methyl-4-(2-methylphenyl)thieno[3,2-d]pyrimidin-3-ium is sourced from PubChem (CID 158367839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).