[1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium

C70H126NO9+ — CID 134226558

IUPAC[1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCOCC(COCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)(COCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)[N+](C)(C)C
InChIInChI=1S/C70H126NO9/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-78-67(72)55-61-75-64-70(71(4,5)6,65-76-62-56-68(73)79-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66-77-63-57-69(74)80-60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h19-24,28-33H,7-18,25-27,34-66H2,1-6H3/q+1/b22-19-,23-20-,24-21-,31-28-,32-29-,33-30-
InChIKeyJCOLFEHCAYKQMN-MOKVCOEPSA-N
MW1125.78 g/mol
LogP18.72
Rot. Bonds61

About [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium

[1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium (PubChem CID 134226558) has the molecular formula C70H126NO9+ and a molecular weight of 1125.78 g/mol. Its IUPAC name is [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium.

Molecular Properties

Compound Name[1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium
PubChem CID134226558
Molecular FormulaC70H126NO9+
Molecular Weight1125.78 g/mol
Exact Mass1124.94
IUPAC Name[1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCOCC(COCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)(COCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)[N+](C)(C)C
InChIInChI=1S/C70H126NO9/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-78-67(72)55-61-75-64-70(71(4,5)6,65-76-62-56-68(73)79-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66-77-63-57-69(74)80-60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h19-24,28-33H,7-18,25-27,34-66H2,1-6H3/q+1/b22-19-,23-20-,24-21-,31-28-,32-29-,33-30-
InChIKeyJCOLFEHCAYKQMN-MOKVCOEPSA-N
XLogP18.72
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds61
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.78
LogP ≤ 518.72
H-Bond Donors ≤ 50
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium 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

hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
[(9E,12E)-octadeca-9,12-dienyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 91750339
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
trimethyl-[1-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]-3-tetradecanoyloxypropan-2-yl]azanium chloride
CID 137356256
[1,3-bis[[(Z)-hexadec-9-enoyl]oxy]-2-[[(Z)-hexadec-9-enoyl]oxymethyl]propan-2-yl]-trimethylazanium chloride
CID 134205318
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium?
The IUPAC name of [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium (CID 134226558) is [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium.
What is the SMILES notation for [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium?
The canonical SMILES for [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCOCC(COCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)(COCCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC)[N+](C)(C)C.
What is the InChIKey of [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium?
The InChIKey is JCOLFEHCAYKQMN-MOKVCOEPSA-N. The full InChI is InChI=1S/C70H126NO9/c1-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-58-78-67(72)55-61-75-64-70(71(4,5)6,65-76-62-56-68(73)79-59-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-2)66-77-63-57-69(74)80-60-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-3/h19-24,28-33H,7-18,25-27,34-66H2,1-6H3/q+1/b22-19-,23-20-,24-21-,31-28-,32-29-,33-30-.
What are the key properties of [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium?
[1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium has a molecular weight of 1125.78 g/mol, XLogP of 18.72, 61 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]-2-[[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropoxy]methyl]propan-2-yl]-trimethylazanium is sourced from PubChem (CID 134226558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).