[3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium

C21H42NO6+ — CID 156962021

IUPAC[3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCC(O)C(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H41NO6/c1-5-6-7-8-9-10-11-12-13-18(23)19(24)15-21(27)28-17(14-20(25)26)16-22(2,3)4/h17-19,23-24H,5-16H2,1-4H3/p+1
InChIKeySSIZAHPIWMETCM-UHFFFAOYSA-O
MW404.57 g/mol
LogP2.72
Rot. Bonds17

About [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium

[3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium (PubChem CID 156962021) has the molecular formula C21H42NO6+ and a molecular weight of 404.57 g/mol. Its IUPAC name is [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium
PubChem CID156962021
Molecular FormulaC21H42NO6+
Molecular Weight404.57 g/mol
Exact Mass404.30
IUPAC Name[3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium
SMILESCCCCCCCCCCC(O)C(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C
InChIInChI=1S/C21H41NO6/c1-5-6-7-8-9-10-11-12-13-18(23)19(24)15-21(27)28-17(14-20(25)26)16-22(2,3)4/h17-19,23-24H,5-16H2,1-4H3/p+1
InChIKeySSIZAHPIWMETCM-UHFFFAOYSA-O
XLogP2.72
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.57
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-3-carboxy-2-[(3R)-3-hydroxytetradecanoyl]oxypropyl]-trimethylazanium
CID 170897818
[3-carboxy-2-(3-methylicosanoyloxy)propyl]-trimethylazanium
CID 156961201
[3-carboxy-2-(3-methyldecanoyloxy)propyl]-trimethylazanium
CID 156960966
[3-carboxy-2-(6-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 156962353
[3-carboxy-2-(12-hydroxyicosanoyloxy)propyl]-trimethylazanium
CID 156962429
[3-carboxy-2-(6-hydroxypentadecanoyloxy)propyl]-trimethylazanium
CID 156962179
[3-carboxy-2-(12-hydroxyoctadecanoyloxy)propyl]-trimethylazanium
CID 53481633
[(2S)-3-carboxy-2-(3-hydroxytetradecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium
CID 169441627
(3-carboxy-2-tetradecanoyloxypropyl)-trimethylazanium
CID 3413344
[(2S)-3-carboxy-2-tetradecanoyloxypropyl]-trimethylazanium
CID 94865748
[(2S)-3-carboxy-2-dodecanoyloxypropyl]-trimethylazanium chloride
CID 46853596
[(2R)-3-carboxy-2-tridecanoyloxypropyl]-trimethylazanium chloride
CID 86752437

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium (CID 156962021) is [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium is CCCCCCCCCCC(O)C(O)CC(=O)OC(CC(=O)O)C[N+](C)(C)C.
What is the InChIKey of [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium?
The InChIKey is SSIZAHPIWMETCM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H41NO6/c1-5-6-7-8-9-10-11-12-13-18(23)19(24)15-21(27)28-17(14-20(25)26)16-22(2,3)4/h17-19,23-24H,5-16H2,1-4H3/p+1.
What are the key properties of [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium?
[3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium has a molecular weight of 404.57 g/mol, XLogP of 2.72, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(3,4-dihydroxytetradecanoyloxy)propyl]-trimethylazanium is sourced from PubChem (CID 156962021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).