propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate

C42H62N2O4+2 — CID 24842821

About propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate

propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate (PubChem CID 24842821) has the molecular formula C42H62N2O4+2 and a molecular weight of 658.97 g/mol. Its IUPAC name is propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate.

Molecular Properties

• Compound Name: propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
• PubChem CID: 24842821
• Molecular Formula: C42H62N2O4+2
• Molecular Weight: 658.97 g/mol
• Exact Mass: 658.47
• IUPAC Name: propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
• SMILES: CCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccc(-c3ccc(C/C(C)=C\C[N+]4(CC(=O)OCCC)CCCCC4)cc3)cc2)CCCCC1
• InChI: InChI=1S/C42H62N2O4/c1-5-29-47-41(45)33-43(23-9-7-10-24-43)27-21-35(3)31-37-13-17-39(18-14-37)40-19-15-38(16-20-40)32-36(4)22-28-44(25-11-8-12-26-44)34-42(46)48-30-6-2/h13-22H,5-12,23-34H2,1-4H3/q+2/b35-21-,36-22-
• InChIKey: QXVDUNZRQGZJOY-XEMPJQOTSA-N
• XLogP: 8.24
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.97
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate?

The IUPAC name of propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate (CID 24842821) is propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate.

What is the SMILES notation for propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate?

The canonical SMILES for propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate is CCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccc(-c3ccc(C/C(C)=C\C[N+]4(CC(=O)OCCC)CCCCC4)cc3)cc2)CCCCC1.

What is the InChIKey of propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate?

The InChIKey is QXVDUNZRQGZJOY-XEMPJQOTSA-N. The full InChI is InChI=1S/C42H62N2O4/c1-5-29-47-41(45)33-43(23-9-7-10-24-43)27-21-35(3)31-37-13-17-39(18-14-37)40-19-15-38(16-20-40)32-36(4)22-28-44(25-11-8-12-26-44)34-42(46)48-30-6-2/h13-22H,5-12,23-34H2,1-4H3/q+2/b35-21-,36-22-.

What are the key properties of propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate?

propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate has a molecular weight of 658.97 g/mol, XLogP of 8.24, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate is sourced from PubChem (CID 24842821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).