methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride

C38H54Cl2N2O4 — CID 6446223

About methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride

methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride (PubChem CID 6446223) has the molecular formula C38H54Cl2N2O4 and a molecular weight of 673.77 g/mol. Its IUPAC name is methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride.

Molecular Properties

• Compound Name: methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
• PubChem CID: 6446223
• Molecular Formula: C38H54Cl2N2O4
• Molecular Weight: 673.77 g/mol
• Exact Mass: 672.35
• IUPAC Name: methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
• SMILES: COC(=O)C[N+]1(C/C=C(\C)Cc2ccc(-c3ccc(C/C(C)=C/C[N+]4(CC(=O)OC)CCCCC4)cc3)cc2)CCCCC1.[Cl-].[Cl-]
• InChI: InChI=1S/C38H54N2O4.2ClH/c1-31(19-25-39(29-37(41)43-3)21-7-5-8-22-39)27-33-11-15-35(16-12-33)36-17-13-34(14-18-36)28-32(2)20-26-40(30-38(42)44-4)23-9-6-10-24-40;;/h11-20H,5-10,21-30H2,1-4H3;2*1H/q+2;;/p-2/b31-19+,32-20+
• InChIKey: VBUDNVCOKLPYKS-VLZNXZFCSA-L
• XLogP: 0.69
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	673.77
LogP ≤ 5	0.69
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 methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride?

The IUPAC name of methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride (CID 6446223) is methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride.

What is the SMILES notation for methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride?

The canonical SMILES for methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride is COC(=O)C[N+]1(C/C=C(\C)Cc2ccc(-c3ccc(C/C(C)=C/C[N+]4(CC(=O)OC)CCCCC4)cc3)cc2)CCCCC1.[Cl-].[Cl-].

What is the InChIKey of methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride?

The InChIKey is VBUDNVCOKLPYKS-VLZNXZFCSA-L. The full InChI is InChI=1S/C38H54N2O4.2ClH/c1-31(19-25-39(29-37(41)43-3)21-7-5-8-22-39)27-33-11-15-35(16-12-33)36-17-13-34(14-18-36)28-32(2)20-26-40(30-38(42)44-4)23-9-6-10-24-40;;/h11-20H,5-10,21-30H2,1-4H3;2*1H/q+2;;/p-2/b31-19+,32-20+;;.

What are the key properties of methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride?

methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride has a molecular weight of 673.77 g/mol, XLogP of 0.69, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride is sourced from PubChem (CID 6446223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).