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

C52H82N2O4+2 — CID 6446238

IUPACoctyl 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
SMILESCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(-c3ccc(C/C(C)=C/C[N+]4(CC(=O)OCCCCCCCC)CCCCC4)cc3)cc2)CCCCC1
InChIInChI=1S/C52H82N2O4/c1-5-7-9-11-13-21-39-57-51(55)43-53(33-17-15-18-34-53)37-31-45(3)41-47-23-27-49(28-24-47)50-29-25-48(26-30-50)42-46(4)32-38-54(35-19-16-20-36-54)44-52(56)58-40-22-14-12-10-8-6-2/h23-32H,5-22,33-44H2,1-4H3/q+2/b45-31+,46-32+
InChIKeyCVXLPZQFXXPOPA-RQAFMBFTSA-N
MW799.24 g/mol
LogP12.14
Rot. Bonds27

About 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

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 (PubChem CID 6446238) has the molecular formula C52H82N2O4+2 and a molecular weight of 799.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctyl 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
PubChem CID6446238
Molecular FormulaC52H82N2O4+2
Molecular Weight799.24 g/mol
Exact Mass798.63
IUPAC Nameoctyl 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
SMILESCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(-c3ccc(C/C(C)=C/C[N+]4(CC(=O)OCCCCCCCC)CCCCC4)cc3)cc2)CCCCC1
InChIInChI=1S/C52H82N2O4/c1-5-7-9-11-13-21-39-57-51(55)43-53(33-17-15-18-34-53)37-31-45(3)41-47-23-27-49(28-24-47)50-29-25-48(26-30-50)42-46(4)32-38-54(35-19-16-20-36-54)44-52(56)58-40-22-14-12-10-8-6-2/h23-32H,5-22,33-44H2,1-4H3/q+2/b45-31+,46-32+
InChIKeyCVXLPZQFXXPOPA-RQAFMBFTSA-N
XLogP12.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.24
LogP ≤ 512.14
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 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
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
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
heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 20840535
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
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
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(-c3ccc(C/C(C)=C/C[N+]4(CC(=O)OCCCCCCCC)CCCCC4)cc3)cc2)CCCCC1.
What is the InChIKey of 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?
The InChIKey is CVXLPZQFXXPOPA-RQAFMBFTSA-N. The full InChI is InChI=1S/C52H82N2O4/c1-5-7-9-11-13-21-39-57-51(55)43-53(33-17-15-18-34-53)37-31-45(3)41-47-23-27-49(28-24-47)50-29-25-48(26-30-50)42-46(4)32-38-54(35-19-16-20-36-54)44-52(56)58-40-22-14-12-10-8-6-2/h23-32H,5-22,33-44H2,1-4H3/q+2/b45-31+,46-32+.
What are the key properties of 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?
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 has a molecular weight of 799.24 g/mol, XLogP of 12.14, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6446238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).