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

IUPACmethyl 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
SMILESCOC(=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-]
InChIInChI=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+;;
InChIKeyVBUDNVCOKLPYKS-VLZNXZFCSA-L
MW673.77 g/mol
LogP0.69
Rot. Bonds13

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 Namemethyl 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 CID6446223
Molecular FormulaC38H54Cl2N2O4
Molecular Weight673.77 g/mol
Exact Mass672.35
IUPAC Namemethyl 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
SMILESCOC(=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-]
InChIInChI=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+;;
InChIKeyVBUDNVCOKLPYKS-VLZNXZFCSA-L
XLogP0.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500673.77
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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).