1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H23NO8 — CID 175908505

IUPAC1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)C(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H15NO.C6H8O7/c1-4-7(5-2)6(3)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,8H,4-5H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZUAVYWYMTWZPGH-UHFFFAOYSA-N
MW309.31 g/mol
LogP-0.58
Rot. Bonds8

About 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid

1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 175908505) has the molecular formula C12H23NO8 and a molecular weight of 309.31 g/mol. Its IUPAC name is 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID175908505
Molecular FormulaC12H23NO8
Molecular Weight309.31 g/mol
Exact Mass309.14
IUPAC Name1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCN(CC)C(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C6H15NO.C6H8O7/c1-4-7(5-2)6(3)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,8H,4-5H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyZUAVYWYMTWZPGH-UHFFFAOYSA-N
XLogP-0.58
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 5-0.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 175908505) is 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid is CCN(CC)C(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is ZUAVYWYMTWZPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO.C6H8O7/c1-4-7(5-2)6(3)8;7-3(8)1-6(13,5(11)12)2-4(9)10/h6,8H,4-5H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 309.31 g/mol, XLogP of -0.58, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylamino)ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 175908505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).