[(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate

C51H92N4O4 — CID 149358678

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CCC(=O)CCCN1CCN(CN(C)C)CC1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C51H92N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-59-51(58)49(40-39-48(56)37-36-41-54-42-44-55(45-43-54)47-53(3)4)52-50(57)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,49H,5-12,17-18,23-47H2,1-4H3,(H,52,57)/b15-13-,16-14-,21-19-,22-20-
InChIKeyYHMBULPOVPKGOX-KWXKLSQISA-N
MW825.32 g/mol
LogP11.91
Rot. Bonds40

About [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate (PubChem CID 149358678) has the molecular formula C51H92N4O4 and a molecular weight of 825.32 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate
PubChem CID149358678
Molecular FormulaC51H92N4O4
Molecular Weight825.32 g/mol
Exact Mass824.71
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CCC(=O)CCCN1CCN(CN(C)C)CC1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C51H92N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-59-51(58)49(40-39-48(56)37-36-41-54-42-44-55(45-43-54)47-53(3)4)52-50(57)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,49H,5-12,17-18,23-47H2,1-4H3,(H,52,57)/b15-13-,16-14-,21-19-,22-20-
InChIKeyYHMBULPOVPKGOX-KWXKLSQISA-N
XLogP11.91
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.32
LogP ≤ 511.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate 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

[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate
CID 147729582
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
1-O-[(Z)-nonadec-9-enyl] 5-O-[(Z)-octadec-9-enyl] 2-[[2-(1,4,7-triazonan-1-yl)acetyl]amino]pentanedioate
CID 126556321
[36-(1,3-dihydroxyheptadecan-2-ylamino)-36-oxohexatriacontyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 138168404
[(14Z,17Z)-38-(1,3-dihydroxytetracosan-2-ylamino)-38-oxooctatriaconta-14,17-dienyl] (Z)-hexadec-9-enoate
CID 138283448
[(12Z,15Z)-30-(1,3-dihydroxyicosan-2-ylamino)-30-oxotriaconta-12,15-dienyl] tetradecanoate
CID 138225277
[(18Z,21Z)-42-(1,3-dihydroxytriacontan-2-ylamino)-42-oxodotetraconta-18,21-dienyl] (13Z,16Z)-docosa-13,16-dienoate
CID 138279813
[(Z)-29-(1,3-dihydroxyheptacosan-2-ylamino)-29-oxononacos-15-enyl] (11Z,14Z)-icosa-11,14-dienoate
CID 138292015
[28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacosyl] (9Z,12Z)-nonadeca-9,12-dienoate
CID 138143611
[19-(1,3-dihydroxyheptacosan-2-ylamino)-19-oxononadecyl] (13Z,16Z)-docosa-13,16-dienoate
CID 138316375
[(12Z,15Z)-32-(1,3-dihydroxyhexadecan-2-ylamino)-32-oxodotriaconta-12,15-dienyl] tetradecanoate
CID 138207844

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate (CID 149358678) is [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CCC(=O)CCCN1CCN(CN(C)C)CC1)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate?
The InChIKey is YHMBULPOVPKGOX-KWXKLSQISA-N. The full InChI is InChI=1S/C51H92N4O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-46-59-51(58)49(40-39-48(56)37-36-41-54-42-44-55(45-43-54)47-53(3)4)52-50(57)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,49H,5-12,17-18,23-47H2,1-4H3,(H,52,57)/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate has a molecular weight of 825.32 g/mol, XLogP of 11.91, 40 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 8-[4-[(dimethylamino)methyl]piperazin-1-yl]-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]-5-oxooctanoate is sourced from PubChem (CID 149358678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).