[1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium

C39H38N3OP+2 — CID 18711191

About [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium

[1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium (PubChem CID 18711191) has the molecular formula C39H38N3OP+2 and a molecular weight of 595.73 g/mol. Its IUPAC name is [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium
• PubChem CID: 18711191
• Molecular Formula: C39H38N3OP+2
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.27
• IUPAC Name: [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium
• SMILES: CC(C(=O)NNc1ccccc1CCc1cc[n+](C)c2ccccc12)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C39H37N3OP/c1-30(44(33-17-6-3-7-18-33,34-19-8-4-9-20-34)35-21-10-5-11-22-35)39(43)41-40-37-24-14-12-16-32(37)27-26-31-28-29-42(2)38-25-15-13-23-36(31)38/h3-25,28-30,40H,26-27H2,1-2H3/q+1/p+1
• InChIKey: OXVMVEZVCSOMPW-UHFFFAOYSA-O
• XLogP: 6.28
• TPSA: 45.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium?

The IUPAC name of [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium (CID 18711191) is [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium.

What is the SMILES notation for [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium?

The canonical SMILES for [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium is CC(C(=O)NNc1ccccc1CCc1cc[n+](C)c2ccccc12)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium?

The InChIKey is OXVMVEZVCSOMPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H37N3OP/c1-30(44(33-17-6-3-7-18-33,34-19-8-4-9-20-34)35-21-10-5-11-22-35)39(43)41-40-37-24-14-12-16-32(37)27-26-31-28-29-42(2)38-25-15-13-23-36(31)38/h3-25,28-30,40H,26-27H2,1-2H3/q+1/p+1.

What are the key properties of [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium?

[1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium has a molecular weight of 595.73 g/mol, XLogP of 6.28, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-[2-(1-methylquinolin-1-ium-4-yl)ethyl]phenyl]hydrazinyl]-1-oxopropan-2-yl]-triphenylphosphanium is sourced from PubChem (CID 18711191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).