[2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C46H80N4O4 — CID 176968835

IUPAC[2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES[H]/N=C(\CCCCCCC/C=C\C/C=C\C/C=C\CC)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO/C(N)=N/C1CN(CC)C1
InChIInChI=1S/C46H80N4O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(47)52-39-42(41-54-46(48)49-43-37-50(6-3)38-43)40-53-45(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h7,9,13-16,19-22,42-43,47H,4-6,8,10-12,17-18,23-41H2,1-3H3,(H2,48,49)/b9-7-,15-13-,16-14-,21-19-,22-20-,47-44+
InChIKeyLVWNSLYSIPWVOU-XPHYWVHJSA-N
MW753.17 g/mol
LogP11.58
Rot. Bonds35

About [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 176968835) has the molecular formula C46H80N4O4 and a molecular weight of 753.17 g/mol. Its IUPAC name is [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID176968835
Molecular FormulaC46H80N4O4
Molecular Weight753.17 g/mol
Exact Mass752.62
IUPAC Name[2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILES[H]/N=C(\CCCCCCC/C=C\C/C=C\C/C=C\CC)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO/C(N)=N/C1CN(CC)C1
InChIInChI=1S/C46H80N4O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(47)52-39-42(41-54-46(48)49-43-37-50(6-3)38-43)40-53-45(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h7,9,13-16,19-22,42-43,47H,4-6,8,10-12,17-18,23-41H2,1-3H3,(H2,48,49)/b9-7-,15-13-,16-14-,21-19-,22-20-,47-44+
InChIKeyLVWNSLYSIPWVOU-XPHYWVHJSA-N
XLogP11.58
TPSA110.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.17
LogP ≤ 511.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[(2R)-2-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] icosanoate
CID 131801797
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131801731
[(2R)-2-hydroxy-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] icosanoate
CID 131801795
[(2R)-2-hydroxy-3-[(9Z,12Z)-nonadeca-9,12-dienoyl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
CID 131801992
2-hydroxyoctyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 46831420
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801966
[(2S)-2-hydroxy-3-[(Z)-tetradec-5-enoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 131801861
2-sulfanylpropyl (9E,12E,15E)-octadeca-9,12,15-trienoate
CID 142700306
3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 155253579
[2-[[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]methyl]-3-[3-(4-methylpiperazin-1-yl)propanoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146280093
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxypropyl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
CID 165197124
[3-[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]oxy-2-tricosanoyloxypropyl] tetracosanoate
CID 165251196

Frequently Asked Questions

What is the IUPAC name of [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 176968835) is [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is [H]/N=C(\CCCCCCC/C=C\C/C=C\C/C=C\CC)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CO/C(N)=N/C1CN(CC)C1.
What is the InChIKey of [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is LVWNSLYSIPWVOU-XPHYWVHJSA-N. The full InChI is InChI=1S/C46H80N4O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44(47)52-39-42(41-54-46(48)49-43-37-50(6-3)38-43)40-53-45(51)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h7,9,13-16,19-22,42-43,47H,4-6,8,10-12,17-18,23-41H2,1-3H3,(H2,48,49)/b9-7-,15-13-,16-14-,21-19-,22-20-,47-44+.
What are the key properties of [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 753.17 g/mol, XLogP of 11.58, 35 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[N'-(1-ethylazetidin-3-yl)carbamimidoyl]oxymethyl]-3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienimidoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 176968835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).