pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride

C46H70Cl2N2O4 — CID 24842818

IUPACpentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
SMILESCCCCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccc(-c3ccc(C/C(C)=C\C[N+]4(CC(=O)OCCCCC)CCCCC4)cc3)cc2)CCCCC1.[Cl-].[Cl-]
InChIInChI=1S/C46H70N2O4.2ClH/c1-5-7-15-33-51-45(49)37-47(27-11-9-12-28-47)31-25-39(3)35-41-17-21-43(22-18-41)44-23-19-42(20-24-44)36-40(4)26-32-48(29-13-10-14-30-48)38-46(50)52-34-16-8-6-2;;/h17-26H,5-16,27-38H2,1-4H3;2*1H/q+2;;/p-2/b39-25-,40-26-;;
InChIKeyZVHGWGYTKWOGAW-IYVWAESHSA-L
MW785.98 g/mol
LogP3.81
Rot. Bonds21

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

pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride (PubChem CID 24842818) has the molecular formula C46H70Cl2N2O4 and a molecular weight of 785.98 g/mol. Its IUPAC name is pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride.

Molecular Properties

Compound Namepentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
PubChem CID24842818
Molecular FormulaC46H70Cl2N2O4
Molecular Weight785.98 g/mol
Exact Mass784.47
IUPAC Namepentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
SMILESCCCCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccc(-c3ccc(C/C(C)=C\C[N+]4(CC(=O)OCCCCC)CCCCC4)cc3)cc2)CCCCC1.[Cl-].[Cl-]
InChIInChI=1S/C46H70N2O4.2ClH/c1-5-7-15-33-51-45(49)37-47(27-11-9-12-28-47)31-25-39(3)35-41-17-21-43(22-18-41)44-23-19-42(20-24-44)36-40(4)26-32-48(29-13-10-14-30-48)38-46(50)52-34-16-8-6-2;;/h17-26H,5-16,27-38H2,1-4H3;2*1H/q+2;;/p-2/b39-25-,40-26-;;
InChIKeyZVHGWGYTKWOGAW-IYVWAESHSA-L
XLogP3.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.98
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride with MolForge

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Related Compounds

heptyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-heptoxy-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 24842810
octyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-octoxy-2-oxoethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446238
hexyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-hexoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 24842813
decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446359
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
butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6444861
ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6445944
pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6446589
heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 20840535
decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6912225
butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446606
decyl 2-[4-(4-propylphenyl)phenyl]acetate
CID 121329523

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride?
The IUPAC name of pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride (CID 24842818) is pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride.
What is the SMILES notation for pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride?
The canonical SMILES for pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride is CCCCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccc(-c3ccc(C/C(C)=C\C[N+]4(CC(=O)OCCCCC)CCCCC4)cc3)cc2)CCCCC1.[Cl-].[Cl-].
What is the InChIKey of pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride?
The InChIKey is ZVHGWGYTKWOGAW-IYVWAESHSA-L. The full InChI is InChI=1S/C46H70N2O4.2ClH/c1-5-7-15-33-51-45(49)37-47(27-11-9-12-28-47)31-25-39(3)35-41-17-21-43(22-18-41)44-23-19-42(20-24-44)36-40(4)26-32-48(29-13-10-14-30-48)38-46(50)52-34-16-8-6-2;;/h17-26H,5-16,27-38H2,1-4H3;2*1H/q+2;;/p-2/b39-25-,40-26-;;.
What are the key properties of pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride?
pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride has a molecular weight of 785.98 g/mol, XLogP of 3.81, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride is sourced from PubChem (CID 24842818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).