[11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride

C36H46ClN4O5P — CID 146269171

About [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride

[11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride (PubChem CID 146269171) has the molecular formula C36H46ClN4O5P and a molecular weight of 681.21 g/mol. Its IUPAC name is [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride.

Molecular Properties

• Compound Name: [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride
• PubChem CID: 146269171
• Molecular Formula: C36H46ClN4O5P
• Molecular Weight: 681.21 g/mol
• Exact Mass: 680.29
• IUPAC Name: [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride
• SMILES: Cn1cc([P+](CCCCCCCCCCC(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccccc2)cn1.[Cl-]
• InChI: InChI=1S/C36H45N4O5P.ClH/c1-39-27-33(26-37-39)46(31-16-10-8-11-17-31,32-18-12-9-13-19-32)25-15-7-5-3-2-4-6-14-20-35(42)38-34(28-41)36(43)29-21-23-30(24-22-29)40(44)45;/h8-13,16-19,21-24,26-27,34,36,41,43H,2-7,14-15,20,25,28H2,1H3;1H
• InChIKey: RPZMEEOBYFRGDF-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 130.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.21
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride?

The IUPAC name of [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride (CID 146269171) is [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride.

What is the SMILES notation for [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride?

The canonical SMILES for [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride is Cn1cc([P+](CCCCCCCCCCC(=O)NC(CO)C(O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccccc2)cn1.[Cl-].

What is the InChIKey of [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride?

The InChIKey is RPZMEEOBYFRGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N4O5P.ClH/c1-39-27-33(26-37-39)46(31-16-10-8-11-17-31,32-18-12-9-13-19-32)25-15-7-5-3-2-4-6-14-20-35(42)38-34(28-41)36(43)29-21-23-30(24-22-29)40(44)45;/h8-13,16-19,21-24,26-27,34,36,41,43H,2-7,14-15,20,25,28H2,1H3;1H.

What are the key properties of [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride?

[11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride has a molecular weight of 681.21 g/mol, XLogP of 2.35, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [11-[[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-11-oxoundecyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium chloride is sourced from PubChem (CID 146269171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).