[2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate

C52H84NO4+ — CID 11343580

IUPAC[2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC[n+]2c(C)cc(C)cc2C)cc1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C52H84NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-51(54)56-49-39-38-48(40-41-53-46(4)42-45(3)43-47(53)5)44-50(49)57-52(55)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38-39,42-44H,6-19,24-37,40-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyYOHKLQWODUUIIP-YEUCEMRASA-N
MW787.25 g/mol
LogP15.03
Rot. Bonds35

About [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate

[2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate (PubChem CID 11343580) has the molecular formula C52H84NO4+ and a molecular weight of 787.25 g/mol. Its IUPAC name is [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate
PubChem CID11343580
Molecular FormulaC52H84NO4+
Molecular Weight787.25 g/mol
Exact Mass786.64
IUPAC Name[2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC[n+]2c(C)cc(C)cc2C)cc1OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C52H84NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-51(54)56-49-39-38-48(40-41-53-46(4)42-45(3)43-47(53)5)44-50(49)57-52(55)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38-39,42-44H,6-19,24-37,40-41H2,1-5H3/q+1/b22-20-,23-21-
InChIKeyYOHKLQWODUUIIP-YEUCEMRASA-N
XLogP15.03
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.25
LogP ≤ 515.03
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate 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

(4-ethyl-2-nonanoyloxyphenyl) nonanoate
CID 140675670
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
(2-decanoyloxy-4-methylphenyl) decanoate
CID 140675700
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
(4-fluoro-2-nonanoyloxyphenyl) nonanoate
CID 142724563
2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 21044050
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
(2-chlorophenyl) (Z)-octadec-9-enoate
CID 70379833
(4-bromo-2-heptanoyloxyphenyl) heptanoate
CID 90031668
(4-iodo-2-nonanoyloxyphenyl) nonanoate
CID 140675688
2-[4-[(Z)-octadec-9-enoyl]oxyphenyl]ethyl (Z)-octadec-9-enoate
CID 10218921

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate (CID 11343580) is [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)Oc1ccc(CC[n+]2c(C)cc(C)cc2C)cc1OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate?
The InChIKey is YOHKLQWODUUIIP-YEUCEMRASA-N. The full InChI is InChI=1S/C52H84NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-51(54)56-49-39-38-48(40-41-53-46(4)42-45(3)43-47(53)5)44-50(49)57-52(55)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,38-39,42-44H,6-19,24-37,40-41H2,1-5H3/q+1/b22-20-,23-21-.
What are the key properties of [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate?
[2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate has a molecular weight of 787.25 g/mol, XLogP of 15.03, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-octadec-9-enoyl]oxy-4-[2-(2,4,6-trimethylpyridin-1-ium-1-yl)ethyl]phenyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 11343580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).