[9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium

C34H42N4O5P+ — CID 146269157

About [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium

[9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium (PubChem CID 146269157) has the molecular formula C34H42N4O5P+ and a molecular weight of 617.71 g/mol. Its IUPAC name is [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium.

Molecular Properties

• Compound Name: [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium
• PubChem CID: 146269157
• Molecular Formula: C34H42N4O5P+
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.29
• IUPAC Name: [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium
• SMILES: Cn1cc([P+](CCCCCCCCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccccc2)cn1
• InChI: InChI=1S/C34H41N4O5P/c1-37-25-31(24-35-37)44(29-14-8-6-9-15-29,30-16-10-7-11-17-30)23-13-5-3-2-4-12-18-33(40)36-32(26-39)34(41)27-19-21-28(22-20-27)38(42)43/h6-11,14-17,19-22,24-25,32,34,39,41H,2-5,12-13,18,23,26H2,1H3/p+1/t32-,34-/m1/s1
• InChIKey: VORDLQJDIPDPLM-ZFEZZJPFSA-O
• XLogP: 4.56
• TPSA: 130.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.56
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 [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium?

The IUPAC name of [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium (CID 146269157) is [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium.

What is the SMILES notation for [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium?

The canonical SMILES for [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium is Cn1cc([P+](CCCCCCCCC(=O)N[C@H](CO)[C@H](O)c2ccc([N+](=O)[O-])cc2)(c2ccccc2)c2ccccc2)cn1.

What is the InChIKey of [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium?

The InChIKey is VORDLQJDIPDPLM-ZFEZZJPFSA-O. The full InChI is InChI=1S/C34H41N4O5P/c1-37-25-31(24-35-37)44(29-14-8-6-9-15-29,30-16-10-7-11-17-30)23-13-5-3-2-4-12-18-33(40)36-32(26-39)34(41)27-19-21-28(22-20-27)38(42)43/h6-11,14-17,19-22,24-25,32,34,39,41H,2-5,12-13,18,23,26H2,1H3/p+1/t32-,34-/m1/s1.

What are the key properties of [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium?

[9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium has a molecular weight of 617.71 g/mol, XLogP of 4.56, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]amino]-9-oxononyl]-(1-methylpyrazol-4-yl)-diphenylphosphanium is sourced from PubChem (CID 146269157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).