[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C63H108N2O9 — CID 166754867

IUPAC[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESC#C/N=C/N(C)CCCOC(=O)OC(CCCCCCCCCCCC)CCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C63H108N2O9/c1-6-10-13-16-19-22-25-27-29-31-33-36-39-42-45-49-60(66)71-55-59(56-72-61(67)50-46-43-40-37-34-32-30-28-26-23-20-17-14-11-7-2)73-62(68)52-51-58(48-44-41-38-35-24-21-18-15-12-8-3)74-63(69)70-54-47-53-65(5)57-64-9-4/h4,19-20,22-23,27-30,57-59H,6-8,10-18,21,24-26,31-56H2,1-3,5H3/b22-19-,23-20-,29-27-,30-28-,64-57+
InChIKeyDMUBYXDPTURPCW-LIHLKEDWSA-N
MW1037.56 g/mol
LogP17.17
Rot. Bonds53

About [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 166754867) has the molecular formula C63H108N2O9 and a molecular weight of 1037.56 g/mol. Its IUPAC name is [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID166754867
Molecular FormulaC63H108N2O9
Molecular Weight1037.56 g/mol
Exact Mass1036.81
IUPAC Name[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESC#C/N=C/N(C)CCCOC(=O)OC(CCCCCCCCCCCC)CCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C63H108N2O9/c1-6-10-13-16-19-22-25-27-29-31-33-36-39-42-45-49-60(66)71-55-59(56-72-61(67)50-46-43-40-37-34-32-30-28-26-23-20-17-14-11-7-2)73-62(68)52-51-58(48-44-41-38-35-24-21-18-15-12-8-3)74-63(69)70-54-47-53-65(5)57-64-9-4/h4,19-20,22-23,27-30,57-59H,6-8,10-18,21,24-26,31-56H2,1-3,5H3/b22-19-,23-20-,29-27-,30-28-,64-57+
InChIKeyDMUBYXDPTURPCW-LIHLKEDWSA-N
XLogP17.17
TPSA130.03 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds53
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.56
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate 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

[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118181914
[2-[4-[3-(diethylamino)propoxycarbonyloxy]dodecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663734
1,3-di(octanoyloxy)propan-2-yl 4-[3-(diethylamino)propoxycarbonyloxy]docosa-13,16-dienoate
CID 123740228
[2-[4-[3-(dimethylamino)propoxycarbonyloxy]hexadecanoyloxy]-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 123890477
[2-[(14Z,17Z)-5-[3-(dimethylamino)propoxycarbonyloxy]-2-oxotricosa-14,17-dienoxy]-3-octanoyloxypropyl] octanoate
CID 167133573
1-O-[2-[4-(dimethylamino)butanoyloxy]-3-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] 7-O-heptadecan-9-yl heptanedioate
CID 175901869
3-[3-(dimethylamino)propoxycarbonyloxy]pentadecyl (9E,12E)-octadeca-9,12-dienoate
CID 118168819
[2-[(11Z,14Z)-henicosa-11,14-dienoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] heptatriacontanoate
CID 165181572
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-nonadecanoyloxypropyl] (Z)-docos-13-enoate
CID 165275849
2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate
CID 165281430
[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-tricosanoyloxypropyl] (Z)-triacont-19-enoate
CID 165192472
[2-heptadecanoyloxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] (17Z,20Z)-octacosa-17,20-dienoate
CID 165276621

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 166754867) is [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is C#C/N=C/N(C)CCCOC(=O)OC(CCCCCCCCCCCC)CCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DMUBYXDPTURPCW-LIHLKEDWSA-N. The full InChI is InChI=1S/C63H108N2O9/c1-6-10-13-16-19-22-25-27-29-31-33-36-39-42-45-49-60(66)71-55-59(56-72-61(67)50-46-43-40-37-34-32-30-28-26-23-20-17-14-11-7-2)73-62(68)52-51-58(48-44-41-38-35-24-21-18-15-12-8-3)74-63(69)70-54-47-53-65(5)57-64-9-4/h4,19-20,22-23,27-30,57-59H,6-8,10-18,21,24-26,31-56H2,1-3,5H3/b22-19-,23-20-,29-27-,30-28-,64-57+.
What are the key properties of [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1037.56 g/mol, XLogP of 17.17, 53 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-[ethynyliminomethyl(methyl)amino]propoxycarbonyloxy]hexadecanoyloxy]-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 166754867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).