tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate

C27H35N3O7 — CID 131712651

IUPACtris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C7H10N.C6H8O7/c3*1-2-8-6-4-3-5-7-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*3-7H,2H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3
InChIKeyRMVGBWDJEGOSTR-UHFFFAOYSA-K
MW513.59 g/mol
LogP-2.27
Rot. Bonds8

About tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate

tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 131712651) has the molecular formula C27H35N3O7 and a molecular weight of 513.59 g/mol. Its IUPAC name is tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID131712651
Molecular FormulaC27H35N3O7
Molecular Weight513.59 g/mol
Exact Mass513.25
IUPAC Nametris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate
SMILESCC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
InChIInChI=1S/3C7H10N.C6H8O7/c3*1-2-8-6-4-3-5-7-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*3-7H,2H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3
InChIKeyRMVGBWDJEGOSTR-UHFFFAOYSA-K
XLogP-2.27
TPSA152.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 5-2.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate (CID 131712651) is tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate is CC[n+]1ccccc1.CC[n+]1ccccc1.CC[n+]1ccccc1.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].
What is the InChIKey of tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is RMVGBWDJEGOSTR-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H10N.C6H8O7/c3*1-2-8-6-4-3-5-7-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h3*3-7H,2H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/q3*+1;/p-3.
What are the key properties of tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate?
tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 513.59 g/mol, XLogP of -2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-ethylpyridin-1-ium);2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 131712651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).