2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

C37H40NO+ — CID 166051705

About 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium

2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (PubChem CID 166051705) has the molecular formula C37H40NO+ and a molecular weight of 517.75 g/mol. Its IUPAC name is 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

Molecular Properties

• Compound Name: 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• PubChem CID: 166051705
• Molecular Formula: C37H40NO+
• Molecular Weight: 517.75 g/mol
• Exact Mass: 517.33
• IUPAC Name: 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
• SMILES: [2H]C1([2H])CCC(C)(C)c2c(C3([2H])CCCCC3)ccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21
• InChI: InChI=1S/C37H40NO/c1-24-18-19-31-30-15-10-14-29(35(30)39-36(31)33(24)32-17-8-9-23-38(32)4)27-21-20-26(25-12-6-5-7-13-25)34-28(27)16-11-22-37(34,2)3/h8-10,14-15,17-21,23,25H,5-7,11-13,16,22H2,1-4H3/q+1/i16D2,25D
• InChIKey: QTQBEGHYQKUTRA-NAQUZBNQSA-N
• XLogP: 9.71
• TPSA: 17.02 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.75
LogP ≤ 5	9.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The IUPAC name of 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium (CID 166051705) is 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium.

What is the SMILES notation for 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The canonical SMILES for 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is [2H]C1([2H])CCC(C)(C)c2c(C3([2H])CCCCC3)ccc(-c3cccc4c3oc3c(-c5cccc[n+]5C)c(C)ccc34)c21.

What is the InChIKey of 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

The InChIKey is QTQBEGHYQKUTRA-NAQUZBNQSA-N. The full InChI is InChI=1S/C37H40NO/c1-24-18-19-31-30-15-10-14-29(35(30)39-36(31)33(24)32-17-8-9-23-38(32)4)27-21-20-26(25-12-6-5-7-13-25)34-28(27)16-11-22-37(34,2)3/h8-10,14-15,17-21,23,25H,5-7,11-13,16,22H2,1-4H3/q+1/i16D2,25D.

What are the key properties of 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium?

2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium has a molecular weight of 517.75 g/mol, XLogP of 9.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[8,8-dideuterio-4-(1-deuteriocyclohexyl)-5,5-dimethyl-6,7-dihydronaphthalen-1-yl]-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium is sourced from PubChem (CID 166051705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).