4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium

C103H97N6O5+5 — CID 157141464

About 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium

4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium (PubChem CID 157141464) has the molecular formula C103H97N6O5+5 and a molecular weight of 1499.95 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium
• PubChem CID: 157141464
• Molecular Formula: C103H97N6O5+5
• Molecular Weight: 1499.95 g/mol
• Exact Mass: 1498.76
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium
• SMILES: Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)c1.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)c1.Cc1ccc2c(n1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(oc3ccccc32)c1-c1cc(C(C)C)cc[n+]1C.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)c1
• InChI: InChI=1S/2C22H22NO.2C20H18NO.C19H17N2O/c2*1-14(2)16-11-12-23(4)19(13-16)21-15(3)9-10-18-17-7-5-6-8-20(17)24-22(18)21;2*1-13-10-11-21(3)17(12-13)19-14(2)8-9-16-15-6-4-5-7-18(15)22-20(16)19;1-12-7-9-14-15-10-8-13(2)20-19(15)22-18(14)17(12)16-6-4-5-11-21(16)3/h2*5-14H,1-4H3;2*4-12H,1-3H3;4-11H,1-3H3/q5*+1/i14D
• InChIKey: AUOOOYIXDPHPNL-ZZKJEETESA-N
• XLogP: 24.50
• TPSA: 97.99 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.95
LogP ≤ 5	24.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium (CID 157141464) is 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)c1.Cc1cc[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)c1.Cc1ccc2c(n1)oc1c(-c3cccc[n+]3C)c(C)ccc12.Cc1ccc2c(oc3ccccc32)c1-c1cc(C(C)C)cc[n+]1C.[2H]C(C)(C)c1cc[n+](C)c(-c2c(C)ccc3c2oc2ccccc23)c1.

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium?

The InChIKey is AUOOOYIXDPHPNL-ZZKJEETESA-N. The full InChI is InChI=1S/2C22H22NO.2C20H18NO.C19H17N2O/c2*1-14(2)16-11-12-23(4)19(13-16)21-15(3)9-10-18-17-7-5-6-8-20(17)24-22(18)21;2*1-13-10-11-21(3)17(12-13)19-14(2)8-9-16-15-6-4-5-7-18(15)22-20(16)19;1-12-7-9-14-15-10-8-13(2)20-19(15)22-18(14)17(12)16-6-4-5-11-21(16)3/h2*5-14H,1-4H3;2*4-12H,1-3H3;4-11H,1-3H3/q5*+1/i14D;;;;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium?

4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium has a molecular weight of 1499.95 g/mol, XLogP of 24.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-1-methyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium;bis(1,4-dimethyl-2-(3-methyldibenzofuran-4-yl)pyridin-1-ium);2,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine;1-methyl-2-(3-methyldibenzofuran-4-yl)-4-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 157141464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).