2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium

C122H196N13OS+5 — CID 158734459

About 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium

2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium (PubChem CID 158734459) has the molecular formula C122H196N13OS+5 and a molecular weight of 1893.07 g/mol. Its IUPAC name is 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium.

Molecular Properties

• Compound Name: 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium
• PubChem CID: 158734459
• Molecular Formula: C122H196N13OS+5
• Molecular Weight: 1893.07 g/mol
• Exact Mass: 1891.54
• IUPAC Name: 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c2c(c1C)c1cccc(C)c1c1c2[n+](C)c(C)n1C.Cc1cc2c(cc1-c1c[n+](C)cn1C)oc1ccccc12.Cc1cc2c(cc1-c1c[n+](C)cn1C)sc1ccccc12.Cc1cc2c3ccccc3n(C)c2cc1-c1c[n+](C)cn1C.Cc1cncnc1-c1c[n+](C)cn1C
• InChI: InChI=1S/C23H27N2.C19H20N3.C18H17N2O.C18H17N2S.C10H13N4.17C2H6/c1-12-10-9-11-18-19(12)22-23(25(8)17(6)24(22)7)21-16(5)14(3)13(2)15(4)20(18)21;1-13-9-16-14-7-5-6-8-17(14)22(4)18(16)10-15(13)19-11-20(2)12-21(19)3;2*1-12-8-15-13-6-4-5-7-17(13)21-18(15)9-14(12)16-10-19(2)11-20(16)3;1-8-4-11-6-12-10(8)9-5-13(2)7-14(9)3;17*1-2/h9-11H,1-8H3;5-12H,1-4H3;2*4-11H,1-3H3;4-7H,1-3H3;17*1-2H3/q5*+1
• InChIKey: ZYEBQANTCWNJLV-UHFFFAOYSA-N
• XLogP: 34.61
• TPSA: 87.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1893.07
LogP ≤ 5	34.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium?

The IUPAC name of 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium (CID 158734459) is 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium.

What is the SMILES notation for 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium?

The canonical SMILES for 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c(C)c2c(c1C)c1cccc(C)c1c1c2[n+](C)c(C)n1C.Cc1cc2c(cc1-c1c[n+](C)cn1C)oc1ccccc12.Cc1cc2c(cc1-c1c[n+](C)cn1C)sc1ccccc12.Cc1cc2c3ccccc3n(C)c2cc1-c1c[n+](C)cn1C.Cc1cncnc1-c1c[n+](C)cn1C.

What is the InChIKey of 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium?

The InChIKey is ZYEBQANTCWNJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N2.C19H20N3.C18H17N2O.C18H17N2S.C10H13N4.17C2H6/c1-12-10-9-11-18-19(12)22-23(25(8)17(6)24(22)7)21-16(5)14(3)13(2)15(4)20(18)21;1-13-9-16-14-7-5-6-8-17(14)22(4)18(16)10-15(13)19-11-20(2)12-21(19)3;2*1-12-8-15-13-6-4-5-7-17(13)21-18(15)9-14(12)16-10-19(2)11-20(16)3;1-8-4-11-6-12-10(8)9-5-13(2)7-14(9)3;17*1-2/h9-11H,1-8H3;5-12H,1-4H3;2*4-11H,1-3H3;4-7H,1-3H3;17*1-2H3/q5*+1;;;;;;;;;;;;;;;;;.

What are the key properties of 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium?

2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium has a molecular weight of 1893.07 g/mol, XLogP of 34.61, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-dimethylimidazol-1-ium-4-yl)-3,9-dimethylcarbazole;4-(1,3-dimethylimidazol-1-ium-4-yl)-5-methylpyrimidine;1,3-dimethyl-4-(2-methyldibenzofuran-3-yl)imidazol-1-ium;1,3-dimethyl-4-(2-methyldibenzothiophen-3-yl)imidazol-1-ium;ethane;1,2,3,4,5,6,7,11-octamethylphenanthro[9,10-d]imidazol-3-ium is sourced from PubChem (CID 158734459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).