2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium

C18H28NO7+ — CID 146567455

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium
SMILESCC[N+](CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N.C6H8O7/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11H,4-6H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;
InChIKeyBZSQOMCRAISYKS-UHFFFAOYSA-N
MW370.42 g/mol
LogP1.81
Rot. Bonds9

About 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium

2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium (PubChem CID 146567455) has the molecular formula C18H28NO7+ and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium
PubChem CID146567455
Molecular FormulaC18H28NO7+
Molecular Weight370.42 g/mol
Exact Mass370.19
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium
SMILESCC[N+](CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H20N.C6H8O7/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11H,4-6H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;
InChIKeyBZSQOMCRAISYKS-UHFFFAOYSA-N
XLogP1.81
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propanoate;triethyl(phenyl)azanium
CID 146567529
triethyl(phenyl)azanium hydroxide
CID 2735149
bis(diphenylphosphane);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 172800444
triethyl(phenyl)azanium;hydroxide;hydrofluoride
CID 139832069
azane;triethyl(phenyl)azanium;hydrate
CID 174742361
2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 161021171
azane;ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173341886
aniline;ethane-1,2-diamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175048959
benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 161357104
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
oxido(oxo)borane;triethyl(phenyl)azanium
CID 14746837

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium (CID 146567455) is 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium is CC[N+](CC)(CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium?
The InChIKey is BZSQOMCRAISYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N.C6H8O7/c1-4-13(5-2,6-3)12-10-8-7-9-11-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h7-11H,4-6H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q+1;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium?
2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium has a molecular weight of 370.42 g/mol, XLogP of 1.81, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;triethyl(phenyl)azanium is sourced from PubChem (CID 146567455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).