(3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate

C12H21N3O7 — CID 75110650

IUPAC(3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate
SMILESC[N+](C)(C)CC(O)CC(=O)O.O=C1CC(C(=O)[O-])NC(=O)N1
InChIInChI=1S/C7H15NO3.C5H6N2O4/c1-8(2,3)5-6(9)4-7(10)11;8-3-1-2(4(9)10)6-5(11)7-3/h6,9H,4-5H2,1-3H3;2H,1H2,(H,9,10)(H2,6,7,8,11)
InChIKeyANQOUVGSKHTGLK-UHFFFAOYSA-N
MW319.31 g/mol
LogP-3.14
Rot. Bonds5

About (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate

(3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate (PubChem CID 75110650) has the molecular formula C12H21N3O7 and a molecular weight of 319.31 g/mol. Its IUPAC name is (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate.

Molecular Properties

Compound Name(3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate
PubChem CID75110650
Molecular FormulaC12H21N3O7
Molecular Weight319.31 g/mol
Exact Mass319.14
IUPAC Name(3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate
SMILESC[N+](C)(C)CC(O)CC(=O)O.O=C1CC(C(=O)[O-])NC(=O)N1
InChIInChI=1S/C7H15NO3.C5H6N2O4/c1-8(2,3)5-6(9)4-7(10)11;8-3-1-2(4(9)10)6-5(11)7-3/h6,9H,4-5H2,1-3H3;2H,1H2,(H,9,10)(H2,6,7,8,11)
InChIKeyANQOUVGSKHTGLK-UHFFFAOYSA-N
XLogP-3.14
TPSA155.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-3.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate?
The IUPAC name of (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate (CID 75110650) is (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate.
What is the SMILES notation for (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate?
The canonical SMILES for (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate is C[N+](C)(C)CC(O)CC(=O)O.O=C1CC(C(=O)[O-])NC(=O)N1.
What is the InChIKey of (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate?
The InChIKey is ANQOUVGSKHTGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C5H6N2O4/c1-8(2,3)5-6(9)4-7(10)11;8-3-1-2(4(9)10)6-5(11)7-3/h6,9H,4-5H2,1-3H3;2H,1H2,(H,9,10)(H2,6,7,8,11).
What are the key properties of (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate?
(3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate has a molecular weight of 319.31 g/mol, XLogP of -3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2-hydroxypropyl)-trimethylazanium;2,6-dioxo-1,3-diazinane-4-carboxylate is sourced from PubChem (CID 75110650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).