8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine

C115H143N12O2+3 — CID 162285426

About 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine

8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine (PubChem CID 162285426) has the molecular formula C115H143N12O2+3 and a molecular weight of 1735.55 g/mol. Its IUPAC name is 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine.

Molecular Properties

• Compound Name: 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine
• PubChem CID: 162285426
• Molecular Formula: C115H143N12O2+3
• Molecular Weight: 1735.55 g/mol
• Exact Mass: 1734.21
• IUPAC Name: 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine
• SMILES: Cc1cccc2c1-n1c(c(-c3ccccc3)c[n+]1C)C(C)(C)C2(C)C.Cc1cccc2c1-n1c(cc[n+]1C)C(C)(C)C2(C)C.Cc1ccccc1-n1ccc(-c2ccccc2)[n+]1C.Cc1ccccc1N1CCCN1C.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])C(C)N(c2c(C)ccc3c2oc2nc(C)ccc23)C(C)(C)C1([2H])[2H].[2H]C1([2H])C2(CCCCC2)C(C)N(c2c(C)ccc3c2oc2nc(C)ccc23)C1(C)C
• InChI: InChI=1S/C25H32N2O.C23H27N2.C22H28N2O.C17H23N2.C17H17N2.C11H16N2/c1-16-9-11-19-20-12-10-17(2)26-23(20)28-22(19)21(16)27-18(3)25(15-24(27,4)5)13-7-6-8-14-25;1-16-11-10-14-19-20(16)25-21(23(4,5)22(19,2)3)18(15-24(25)6)17-12-8-7-9-13-17;1-13-8-10-16-17-11-9-14(2)23-20(17)25-19(16)18(13)24-15(3)21(4,5)12-22(24,6)7;1-12-8-7-9-13-15(12)19-14(10-11-18(19)6)17(4,5)16(13,2)3;1-14-8-6-7-11-16(14)19-13-12-17(18(19)2)15-9-4-3-5-10-15;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2/h9-12,18H,6-8,13-15H2,1-5H3;7-15H,1-6H3;8-11,15H,12H2,1-7H3;7-11H,1-6H3;3-13H,1-2H3;3-4,6-7H,5,8-9H2,1-2H3/q;+1;;2*+1;/i15D2;;4D3,5D3,12D2
• InChIKey: SWLVVZDWQKOBQK-YDUZYRQCSA-N
• XLogP: 26.28
• TPSA: 91.45 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.55
LogP ≤ 5	26.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine?

The IUPAC name of 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine (CID 162285426) is 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine.

What is the SMILES notation for 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine?

The canonical SMILES for 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine is Cc1cccc2c1-n1c(c(-c3ccccc3)c[n+]1C)C(C)(C)C2(C)C.Cc1cccc2c1-n1c(cc[n+]1C)C(C)(C)C2(C)C.Cc1ccccc1-n1ccc(-c2ccccc2)[n+]1C.Cc1ccccc1N1CCCN1C.[2H]C([2H])([2H])C1(C([2H])([2H])[2H])C(C)N(c2c(C)ccc3c2oc2nc(C)ccc23)C(C)(C)C1([2H])[2H].[2H]C1([2H])C2(CCCCC2)C(C)N(c2c(C)ccc3c2oc2nc(C)ccc23)C1(C)C.

What is the InChIKey of 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine?

The InChIKey is SWLVVZDWQKOBQK-YDUZYRQCSA-N. The full InChI is InChI=1S/C25H32N2O.C23H27N2.C22H28N2O.C17H23N2.C17H17N2.C11H16N2/c1-16-9-11-19-20-12-10-17(2)26-23(20)28-22(19)21(16)27-18(3)25(15-24(27,4)5)13-7-6-8-14-25;1-16-11-10-14-19-20(16)25-21(23(4,5)22(19,2)3)18(15-24(25)6)17-12-8-7-9-13-17;1-13-8-10-16-17-11-9-14(2)23-20(17)25-19(16)18(13)24-15(3)21(4,5)12-22(24,6)7;1-12-8-7-9-13-15(12)19-14(10-11-18(19)6)17(4,5)16(13,2)3;1-14-8-6-7-11-16(14)19-13-12-17(18(19)2)15-9-4-3-5-10-15;1-10-6-3-4-7-11(10)13-9-5-8-12(13)2/h9-12,18H,6-8,13-15H2,1-5H3;7-15H,1-6H3;8-11,15H,12H2,1-7H3;7-11H,1-6H3;3-13H,1-2H3;3-4,6-7H,5,8-9H2,1-2H3/q;+1;;2*+1;/i15D2;;4D3,5D3,12D2;;;.

What are the key properties of 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine?

8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine has a molecular weight of 1735.55 g/mol, XLogP of 26.28, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4,4-dideuterio-1,3,3-trimethyl-2-azaspiro[4.5]decan-2-yl)-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;8-[3,3-dideuterio-2,2,5-trimethyl-4,4-bis(trideuteriomethyl)pyrrolidin-1-yl]-2,7-dimethyl-[1]benzofuro[2,3-b]pyridine;1,4,4,5,5,9-hexamethyl-3-phenylpyrazolo[1,5-a]quinolin-1-ium;1,4,4,5,5,9-hexamethylpyrazolo[1,5-a]quinolin-1-ium;2-methyl-1-(2-methylphenyl)-3-phenylpyrazol-2-ium;1-methyl-2-(2-methylphenyl)pyrazolidine is sourced from PubChem (CID 162285426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).