[4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium

C33H45FN2O2P+ — CID 91077337

About [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium

[4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium (PubChem CID 91077337) has the molecular formula C33H45FN2O2P+ and a molecular weight of 551.71 g/mol. Its IUPAC name is [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium.

Molecular Properties

• Compound Name: [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium
• PubChem CID: 91077337
• Molecular Formula: C33H45FN2O2P+
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.32
• IUPAC Name: [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium
• SMILES: C=[P+](C)C1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2C(CCC(C)(C)C)c1ccc(COC(C)C)cc1
• InChI: InChI=1S/C33H45FN2O2P/c1-23(2)38-22-24-8-10-25(11-9-24)29(18-19-32(3,4)5)36-31(37)30(26-12-14-27(34)15-13-26)35-33(36)20-16-28(17-21-33)39(6)7/h8-15,23,28-29H,6,16-22H2,1-5,7H3/q+1
• InChIKey: BLMJJNSUBBJVOE-UHFFFAOYSA-N
• XLogP: 8.13
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium?

The IUPAC name of [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium (CID 91077337) is [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium.

What is the SMILES notation for [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium?

The canonical SMILES for [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium is C=[P+](C)C1CCC2(CC1)N=C(c1ccc(F)cc1)C(=O)N2C(CCC(C)(C)C)c1ccc(COC(C)C)cc1.

What is the InChIKey of [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium?

The InChIKey is BLMJJNSUBBJVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45FN2O2P/c1-23(2)38-22-24-8-10-25(11-9-24)29(18-19-32(3,4)5)36-31(37)30(26-12-14-27(34)15-13-26)35-33(36)20-16-28(17-21-33)39(6)7/h8-15,23,28-29H,6,16-22H2,1-5,7H3/q+1.

What are the key properties of [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium?

[4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium has a molecular weight of 551.71 g/mol, XLogP of 8.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4,4-dimethyl-1-[4-(propan-2-yloxymethyl)phenyl]pentyl]-2-(4-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-8-yl]-methyl-methylidenephosphanium is sourced from PubChem (CID 91077337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).