[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium

C21H36NO6+ — CID 156962097

IUPAC[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCC/C=C/C=C/CC(=O)O
InChIInChI=1S/C21H35NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h6,8,10,12,18H,4-5,7,9,11,13-17H2,1-3H3,(H-,23,24,25,26)/p+1/b8-6+,12-10+
InChIKeyIHBMRIURPIFEMA-VTKKNFPDSA-O
MW398.52 g/mol
LogP3.40
Rot. Bonds16

About [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium

[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium (PubChem CID 156962097) has the molecular formula C21H36NO6+ and a molecular weight of 398.52 g/mol. Its IUPAC name is [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
PubChem CID156962097
Molecular FormulaC21H36NO6+
Molecular Weight398.52 g/mol
Exact Mass398.25
IUPAC Name[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCC/C=C/C=C/CC(=O)O
InChIInChI=1S/C21H35NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h6,8,10,12,18H,4-5,7,9,11,13-17H2,1-3H3,(H-,23,24,25,26)/p+1/b8-6+,12-10+
InChIKeyIHBMRIURPIFEMA-VTKKNFPDSA-O
XLogP3.40
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.52
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[3-carboxy-2-[(5E,7E,9E)-11-carboxyundeca-5,7,9-trienoyl]oxypropyl]-trimethylazanium
CID 156961886
[3-carboxy-2-[(7Z,9Z,11E,13E)-hexadeca-7,9,11,13-tetraenoyl]oxypropyl]-trimethylazanium
CID 138153222
[3-carboxy-2-[(6E,8E,10E)-13-carboxytrideca-6,8,10-trienoyl]oxypropyl]-trimethylazanium
CID 156962156
[3-carboxy-2-[(Z)-13-carboxytridec-5-enoyl]oxypropyl]-trimethylazanium
CID 71464552
[3-carboxy-2-(18-hydroxyoctadec-12-enoyloxy)propyl]-trimethylazanium
CID 88664300
[3-carboxy-2-[(E)-tridec-9-enoyl]oxypropyl]-trimethylazanium
CID 156961947
(3-carboxy-2-pentadec-6-enoyloxypropyl)-trimethylazanium
CID 139920210
[(2R)-3-carboxy-2-[(Z)-(113C)octadec-9-enoyl]oxypropyl]-trimethylazanium
CID 117064252
[3-carboxy-2-[(5E,7E)-nona-5,7-dienoyl]oxypropyl]-trimethylazanium
CID 156962747
[(2R)-3-carboxy-2-hexadec-9-enoyloxypropyl]-trimethylazanium
CID 175600253
[3-carboxy-2-[(E)-nonadec-9-enoyl]oxypropyl]-trimethylazanium
CID 138118657
[3-carboxy-2-[14-[1-carboxy-3-(trimethylazaniumyl)propan-2-yl]oxy-14-oxotetradec-2-enoyl]oxypropyl]-trimethylazanium
CID 121454205

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium (CID 156962097) is [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCCCC/C=C/C=C/CC(=O)O.
What is the InChIKey of [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium?
The InChIKey is IHBMRIURPIFEMA-VTKKNFPDSA-O. The full InChI is InChI=1S/C21H35NO6/c1-22(2,3)17-18(16-20(25)26)28-21(27)15-13-11-9-7-5-4-6-8-10-12-14-19(23)24/h6,8,10,12,18H,4-5,7,9,11,13-17H2,1-3H3,(H-,23,24,25,26)/p+1/b8-6+,12-10+.
What are the key properties of [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium?
[3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium has a molecular weight of 398.52 g/mol, XLogP of 3.40, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-[(9E,11E)-13-carboxytrideca-9,11-dienoyl]oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).