[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C65H113N3O7 — CID 168869324

IUPAC[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CN1CCN(C)CC1
InChIInChI=1S/C65H113N3O7/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-62(70)73-58-65(66-61(69)57-68-55-53-67(4)54-56-68,59-74-63(71)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)60-75-64(72)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31H,5-16,23-25,32-60H2,1-4H3,(H,66,69)/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
InChIKeyXXYOBOIGWMJNLG-IXQWNJBLSA-N
MW1048.63 g/mol
LogP16.16
Rot. Bonds51

About [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 168869324) has the molecular formula C65H113N3O7 and a molecular weight of 1048.63 g/mol. Its IUPAC name is [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID168869324
Molecular FormulaC65H113N3O7
Molecular Weight1048.63 g/mol
Exact Mass1047.86
IUPAC Name[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CN1CCN(C)CC1
InChIInChI=1S/C65H113N3O7/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-62(70)73-58-65(66-61(69)57-68-55-53-67(4)54-56-68,59-74-63(71)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)60-75-64(72)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31H,5-16,23-25,32-60H2,1-4H3,(H,66,69)/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-
InChIKeyXXYOBOIGWMJNLG-IXQWNJBLSA-N
XLogP16.16
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds51
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.63
LogP ≤ 516.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[2-(octadec-9-enoylamino)-3-octadec-9-enoyloxy-2-(octadec-9-enoyloxymethyl)propyl] octadec-9-enoate
CID 173442555
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172948333
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
[(Z)-octadec-9-enyl] 2-(4-methylpiperazin-1-yl)acetate
CID 10076460
[(3S,4S)-5-[[2-(4-methylpiperazin-1-yl)acetyl]oxymethyl]-4-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyoxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 166042598
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
[2-(2-hydroxysulfanylethylamino)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157043267
2-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 163284814
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 168869324) is [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)NC(=O)CN1CCN(C)CC1.
What is the InChIKey of [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is XXYOBOIGWMJNLG-IXQWNJBLSA-N. The full InChI is InChI=1S/C65H113N3O7/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-62(70)73-58-65(66-61(69)57-68-55-53-67(4)54-56-68,59-74-63(71)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)60-75-64(72)52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3/h17-22,26-31H,5-16,23-25,32-60H2,1-4H3,(H,66,69)/b20-17-,21-18-,22-19-,29-26-,30-27-,31-28-.
What are the key properties of [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1048.63 g/mol, XLogP of 16.16, 51 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-methylpiperazin-1-yl)acetyl]amino]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]oxymethyl]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 168869324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).