[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C33H35F6N3O8 — CID 87631692

About [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87631692) has the molecular formula C33H35F6N3O8 and a molecular weight of 715.64 g/mol. Its IUPAC name is [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87631692
• Molecular Formula: C33H35F6N3O8
• Molecular Weight: 715.64 g/mol
• Exact Mass: 715.23
• IUPAC Name: [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H33N3O4.2C2HF3O2/c1-35-26-10-2-3-11-27(26)36-24-8-6-7-23(21-24)22-30-17-12-29(13-18-30)14-19-31(20-15-29)28(33)25-9-4-5-16-32(25)34;2*3-2(4,5)1(6)7/h2-11,16,21H,12-15,17-20,22H2,1H3;2*(H,6,7)
• InChIKey: RMOJBXZOUUUUOA-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 143.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.64
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 87631692) is [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is COc1ccccc1Oc1cccc(CN2CCC3(CC2)CCN(C(=O)c2cccc[n+]2[O-])CC3)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RMOJBXZOUUUUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4.2C2HF3O2/c1-35-26-10-2-3-11-27(26)36-24-8-6-7-23(21-24)22-30-17-12-29(13-18-30)14-19-31(20-15-29)28(33)25-9-4-5-16-32(25)34;2*3-2(4,5)1(6)7/h2-11,16,21H,12-15,17-20,22H2,1H3;2*(H,6,7).

What are the key properties of [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 715.64 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[[3-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-3-yl]-(1-oxidopyridin-1-ium-2-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87631692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).