[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium

C17H32NO7+ — CID 156961600

IUPAC[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCC(O)CCCCCC(=O)O
InChIInChI=1S/C17H31NO7/c1-18(2,3)12-14(11-16(22)23)25-17(24)10-9-13(19)7-5-4-6-8-15(20)21/h13-14,19H,4-12H2,1-3H3,(H-,20,21,22,23)/p+1
InChIKeyJBGUBFZEOMPZPU-UHFFFAOYSA-O
MW362.44 g/mol
LogP1.26
Rot. Bonds14

About [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium

[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium (PubChem CID 156961600) has the molecular formula C17H32NO7+ and a molecular weight of 362.44 g/mol. Its IUPAC name is [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium.

Molecular Properties

Compound Name[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium
PubChem CID156961600
Molecular FormulaC17H32NO7+
Molecular Weight362.44 g/mol
Exact Mass362.22
IUPAC Name[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium
SMILESC[N+](C)(C)CC(CC(=O)O)OC(=O)CCC(O)CCCCCC(=O)O
InChIInChI=1S/C17H31NO7/c1-18(2,3)12-14(11-16(22)23)25-17(24)10-9-13(19)7-5-4-6-8-15(20)21/h13-14,19H,4-12H2,1-3H3,(H-,20,21,22,23)/p+1
InChIKeyJBGUBFZEOMPZPU-UHFFFAOYSA-O
XLogP1.26
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.26
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-(15-carboxy-6-hydroxypentadecanoyl)oxypropyl]-trimethylazanium
CID 156962320
[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
[3-carboxy-2-(5-carboxy-3-hydroxypentanoyl)oxypropyl]-trimethylazanium
CID 156962590
[3-carboxy-2-(5-hydroxyheptanoyloxy)propyl]-trimethylazanium
CID 156962596

Frequently Asked Questions

What is the IUPAC name of [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium?
The IUPAC name of [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium (CID 156961600) is [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium.
What is the SMILES notation for [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium?
The canonical SMILES for [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium is C[N+](C)(C)CC(CC(=O)O)OC(=O)CCC(O)CCCCCC(=O)O.
What is the InChIKey of [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium?
The InChIKey is JBGUBFZEOMPZPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H31NO7/c1-18(2,3)12-14(11-16(22)23)25-17(24)10-9-13(19)7-5-4-6-8-15(20)21/h13-14,19H,4-12H2,1-3H3,(H-,20,21,22,23)/p+1.
What are the key properties of [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium?
[3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium has a molecular weight of 362.44 g/mol, XLogP of 1.26, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carboxy-2-(9-carboxy-4-hydroxynonanoyl)oxypropyl]-trimethylazanium is sourced from PubChem (CID 156961600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).