4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

C103H92N4O4+4 — CID 157313576

About 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium

4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (PubChem CID 157313576) has the molecular formula C103H92N4O4+4 and a molecular weight of 1455.93 g/mol. Its IUPAC name is 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• PubChem CID: 157313576
• Molecular Formula: C103H92N4O4+4
• Molecular Weight: 1455.93 g/mol
• Exact Mass: 1454.75
• IUPAC Name: 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium
• SMILES: Cc1cc2oc3c4ccccc4ccc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(cc2C)oc2c4ccccc4ccc32)c1.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2cc3c(cc2C)oc2c4ccccc4ccc32)c1.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4c5ccccc5ccc4c3cc2C)c1)C1CCCCC1
• InChI: InChI=1S/C30H30NO.C26H24NO.C24H20NO.C23H18NO/c1-20-16-27-25-13-12-23-10-6-7-11-24(23)30(25)32-29(27)19-26(20)28-18-22(14-15-31(28)2)17-21-8-4-3-5-9-21;1-16(2)19-11-12-27(4)24(14-19)22-15-23-21-10-9-18-7-5-6-8-20(18)26(21)28-25(23)13-17(22)3;1-15-10-11-25(3)22(12-15)20-14-21-19-9-8-17-6-4-5-7-18(17)24(19)26-23(21)13-16(20)2;1-15-13-22-20(14-19(15)21-9-5-6-12-24(21)2)18-11-10-16-7-3-4-8-17(16)23(18)25-22/h6-7,10-16,18-19,21H,3-5,8-9,17H2,1-2H3;5-16H,1-4H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1/i17D2;1D3,16D
• InChIKey: FLSUKFLHYMKUBH-BUIAQVHESA-N
• XLogP: 25.71
• TPSA: 68.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1455.93
LogP ≤ 5	25.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The IUPAC name of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium (CID 157313576) is 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium.

What is the SMILES notation for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The canonical SMILES for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is Cc1cc2oc3c4ccccc4ccc3c2cc1-c1cccc[n+]1C.Cc1cc[n+](C)c(-c2cc3c(cc2C)oc2c4ccccc4ccc32)c1.[2H]C([2H])([2H])C([2H])(C)c1cc[n+](C)c(-c2cc3c(cc2C)oc2c4ccccc4ccc32)c1.[2H]C([2H])(c1cc[n+](C)c(-c2cc3oc4c5ccccc5ccc4c3cc2C)c1)C1CCCCC1.

What is the InChIKey of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

The InChIKey is FLSUKFLHYMKUBH-BUIAQVHESA-N. The full InChI is InChI=1S/C30H30NO.C26H24NO.C24H20NO.C23H18NO/c1-20-16-27-25-13-12-23-10-6-7-11-24(23)30(25)32-29(27)19-26(20)28-18-22(14-15-31(28)2)17-21-8-4-3-5-9-21;1-16(2)19-11-12-27(4)24(14-19)22-15-23-21-10-9-18-7-5-6-8-20(18)26(21)28-25(23)13-17(22)3;1-15-10-11-25(3)22(12-15)20-14-21-19-9-8-17-6-4-5-7-18(17)24(19)26-23(21)13-16(20)2;1-15-13-22-20(14-19(15)21-9-5-6-12-24(21)2)18-11-10-16-7-3-4-8-17(16)23(18)25-22/h6-7,10-16,18-19,21H,3-5,8-9,17H2,1-2H3;5-16H,1-4H3;4-14H,1-3H3;3-14H,1-2H3/q4*+1/i17D2;1D3,16D;;.

What are the key properties of 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium?

4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium has a molecular weight of 1455.93 g/mol, XLogP of 25.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[cyclohexyl(dideuterio)methyl]-1-methyl-2-(8-methylnaphtho[1,2-b][1]benzofuran-9-yl)pyridin-1-ium;1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium;1-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)-4-(1,1,1,2-tetradeuteriopropan-2-yl)pyridin-1-ium is sourced from PubChem (CID 157313576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).