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

IUPACpropyl 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
SMILESCCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccc(-c3ccc(C/C(C)=C\C[N+]4(CC(=O)OCCC)CCCCC4)cc3)cc2)CCCCC1
InChIInChI=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-
InChIKeyQXVDUNZRQGZJOY-XEMPJQOTSA-N
MW658.97 g/mol
LogP8.24
Rot. Bonds17

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 Namepropyl 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 CID24842821
Molecular FormulaC42H62N2O4+2
Molecular Weight658.97 g/mol
Exact Mass658.47
IUPAC Namepropyl 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
SMILESCCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccc(-c3ccc(C/C(C)=C\C[N+]4(CC(=O)OCCC)CCCCC4)cc3)cc2)CCCCC1
InChIInChI=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-
InChIKeyQXVDUNZRQGZJOY-XEMPJQOTSA-N
XLogP8.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.97
LogP ≤ 58.24
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 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 with MolForge

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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).