9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole

C49H71N5+2 — CID 160817149

About 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole

9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole (PubChem CID 160817149) has the molecular formula C49H71N5+2 and a molecular weight of 730.14 g/mol. Its IUPAC name is 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole
• PubChem CID: 160817149
• Molecular Formula: C49H71N5+2
• Molecular Weight: 730.14 g/mol
• Exact Mass: 729.57
• IUPAC Name: 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole
• SMILES: CC.CC.CC.CC.CC.CC.Cc1cccc2c3ccccc3n(-c3cccc[n+]3C)c12.Cc1cccc2c3ccccc3n(-c3n(C)cc[n+]3C)c12
• InChI: InChI=1S/C19H17N2.C18H18N3.6C2H6/c1-14-8-7-10-16-15-9-3-4-11-17(15)21(19(14)16)18-12-5-6-13-20(18)2;1-13-7-6-9-15-14-8-4-5-10-16(14)21(17(13)15)18-19(2)11-12-20(18)3;6*1-2/h3-13H,1-2H3;4-12H,1-3H3;6*1-2H3/q2*+1
• InChIKey: VDIWHLXPECVOGK-UHFFFAOYSA-N
• XLogP: 13.33
• TPSA: 22.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.14
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole?

The IUPAC name of 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole (CID 160817149) is 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole.

What is the SMILES notation for 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole?

The canonical SMILES for 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole is CC.CC.CC.CC.CC.CC.Cc1cccc2c3ccccc3n(-c3cccc[n+]3C)c12.Cc1cccc2c3ccccc3n(-c3n(C)cc[n+]3C)c12.

What is the InChIKey of 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole?

The InChIKey is VDIWHLXPECVOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2.C18H18N3.6C2H6/c1-14-8-7-10-16-15-9-3-4-11-17(15)21(19(14)16)18-12-5-6-13-20(18)2;1-13-7-6-9-15-14-8-4-5-10-16(14)21(17(13)15)18-19(2)11-12-20(18)3;6*1-2/h3-13H,1-2H3;4-12H,1-3H3;6*1-2H3/q2*+1;;;;;;.

What are the key properties of 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole?

9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole has a molecular weight of 730.14 g/mol, XLogP of 13.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-dimethylimidazol-1-ium-2-yl)-1-methylcarbazole;ethane;1-methyl-9-(1-methylpyridin-1-ium-2-yl)carbazole is sourced from PubChem (CID 160817149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).