[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium

C23H44NO7+ — CID 156962320

IUPAC[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCC(O)CCCCCCCCCC(=O)O
InChIInChI=1S/C23H43NO7/c1-24(2,3)18-20(17-22(28)29)31-23(30)16-12-11-14-19(25)13-9-7-5-4-6-8-10-15-21(26)27/h19-20,25H,4-18H2,1-3H3,(H-,26,27,28,29)/p+1
InChIKeyBGKHHGPLAYWAIJ-UHFFFAOYSA-O
MW446.61 g/mol
LogP3.60
Rot. Bonds20

About [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium

[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium (PubChem CID 156962320) has the molecular formula C23H44NO7+ and a molecular weight of 446.61 g/mol. Its IUPAC name is [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
PubChem CID156962320
Molecular FormulaC23H44NO7+
Molecular Weight446.61 g/mol
Exact Mass446.31
IUPAC Name[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCC(O)CCCCCCCCCC(=O)O
InChIInChI=1S/C23H43NO7/c1-24(2,3)18-20(17-22(28)29)31-23(30)16-12-11-14-19(25)13-9-7-5-4-6-8-10-15-21(26)27/h19-20,25H,4-18H2,1-3H3,(H-,26,27,28,29)/p+1
InChIKeyBGKHHGPLAYWAIJ-UHFFFAOYSA-O
XLogP3.60
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 53.60
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

[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium
CID 156961600
[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
3-(11-carboxy-5-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961895
[(2S)-3-carboxy-2-(4-carboxybutanoyloxy)propyl]-trimethylazanium
CID 53481623
[3-carboxy-2-(21-methyldocosanoyloxy)propyl]-trimethylazanium
CID 156961255
[3-carboxy-2-(8-methylnonanoyloxy)propyl]-trimethylazanium
CID 156960940
3-(11-carboxy-10-hydroxyundecanoyl)oxy-4-(trimethylazaniumyl)butanoate
CID 156961893
[(2R)-3-carboxy-2-(15-carboxypentadecanoyloxy)propyl]-dimethyl-(trideuteriomethyl)azanium chloride
CID 162641236
[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium
CID 156962596

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium (CID 156962320) is [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)CCCCC(O)CCCCCCCCCC(=O)O.
What is the InChIKey of [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium?
The InChIKey is BGKHHGPLAYWAIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H43NO7/c1-24(2,3)18-20(17-22(28)29)31-23(30)16-12-11-14-19(25)13-9-7-5-4-6-8-10-15-21(26)27/h19-20,25H,4-18H2,1-3H3,(H-,26,27,28,29)/p+1.
What are the key properties of [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium?
[3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium has a molecular weight of 446.61 g/mol, XLogP of 3.60, 20 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 156962320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).