N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine

C33H44N2O3 — CID 143870390

About N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine

N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine (PubChem CID 143870390) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine.

Molecular Properties

• Compound Name: N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine
• PubChem CID: 143870390
• Molecular Formula: C33H44N2O3
• Molecular Weight: 516.73 g/mol
• Exact Mass: 516.34
• IUPAC Name: N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine
• SMILES: CC/C(=C(\c1ccc(OCCNC)cc1)c1ccc(OOCCCCCCN(C)C)cc1)c1ccccc1
• InChI: InChI=1S/C33H44N2O3/c1-5-32(27-13-9-8-10-14-27)33(28-15-19-30(20-16-28)36-26-23-34-2)29-17-21-31(22-18-29)38-37-25-12-7-6-11-24-35(3)4/h8-10,13-22,34H,5-7,11-12,23-26H2,1-4H3/b33-32-
• InChIKey: AEDULGZZXZZCEE-KARKAFJISA-N
• XLogP: 7.09
• TPSA: 42.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.73
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine?

The IUPAC name of N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine (CID 143870390) is N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine.

What is the SMILES notation for N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine?

The canonical SMILES for N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine is CC/C(=C(\c1ccc(OCCNC)cc1)c1ccc(OOCCCCCCN(C)C)cc1)c1ccccc1.

What is the InChIKey of N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine?

The InChIKey is AEDULGZZXZZCEE-KARKAFJISA-N. The full InChI is InChI=1S/C33H44N2O3/c1-5-32(27-13-9-8-10-14-27)33(28-15-19-30(20-16-28)36-26-23-34-2)29-17-21-31(22-18-29)38-37-25-12-7-6-11-24-35(3)4/h8-10,13-22,34H,5-7,11-12,23-26H2,1-4H3/b33-32-.

What are the key properties of N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine?

N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine has a molecular weight of 516.73 g/mol, XLogP of 7.09, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-6-[4-[(Z)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl]peroxyhexan-1-amine is sourced from PubChem (CID 143870390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).