(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium

C7H16NO5+ — CID 91314202

IUPAC(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium
SMILESC[N+](C)(C)C(O)(O)C(O)CC(=O)O
InChIInChI=1S/C7H15NO5/c1-8(2,3)7(12,13)5(9)4-6(10)11/h5,9,12-13H,4H2,1-3H3/p+1
InChIKeyHSWLNERBEKUMNA-UHFFFAOYSA-O
MW194.21 g/mol
LogP-1.83
Rot. Bonds4

About (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium

(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium (PubChem CID 91314202) has the molecular formula C7H16NO5+ and a molecular weight of 194.21 g/mol. Its IUPAC name is (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium.

Molecular Properties

Compound Name(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium
PubChem CID91314202
Molecular FormulaC7H16NO5+
Molecular Weight194.21 g/mol
Exact Mass194.10
IUPAC Name(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium
SMILESC[N+](C)(C)C(O)(O)C(O)CC(=O)O
InChIInChI=1S/C7H15NO5/c1-8(2,3)7(12,13)5(9)4-6(10)11/h5,9,12-13H,4H2,1-3H3/p+1
InChIKeyHSWLNERBEKUMNA-UHFFFAOYSA-O
XLogP-1.83
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;2,2,3-trihydroxypentanedioic acid
CID 174353561
(3S)-4-cyano-3-hydroxy-4-methylpentanoic acid
CID 101418719
[(2R)-2-hydroxy-3-hydroxycarbonylpropyl]-trimethylazanium chloride
CID 163285440
4,4,5,5,5-pentafluoro-3-hydroxypentanoic acid
CID 118209497
[(2R)-3-carboxy-1,2-dihydroxypropyl]-trimethylazanium
CID 87296299
(3S)-2-ethyl-3-hydroxypentanedioic acid
CID 87322226
carbon dioxide;4,4-difluoro-3-hydroxy-5-oxohexanoic acid
CID 160955856
[(2S)-3-carboxy-2-deuterio-2-hydroxypropyl]-trimethylazanium
CID 46216017
(3-carboxy-2-deuteriooxypropyl)-trimethylazanium
CID 175998575
CID 90459779
CID 90459779
[(2R)-3-carboxy-1,1,2-trideuterio-2-hydroxypropyl]-trimethylazanium
CID 59324227
3-methylbutanoic acid
CID 20849036

Frequently Asked Questions

What is the IUPAC name of (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium?
The IUPAC name of (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium (CID 91314202) is (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium.
What is the SMILES notation for (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium?
The canonical SMILES for (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium is C[N+](C)(C)C(O)(O)C(O)CC(=O)O.
What is the InChIKey of (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium?
The InChIKey is HSWLNERBEKUMNA-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15NO5/c1-8(2,3)7(12,13)5(9)4-6(10)11/h5,9,12-13H,4H2,1-3H3/p+1.
What are the key properties of (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium?
(3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium has a molecular weight of 194.21 g/mol, XLogP of -1.83, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-1,1,2-trihydroxypropyl)-trimethylazanium is sourced from PubChem (CID 91314202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).