dicarboxy-(2-carboxypropan-2-yl)-methylazanium

C7H12NO6+ — CID 19973714

IUPACdicarboxy-(2-carboxypropan-2-yl)-methylazanium
SMILESCC(C)(C(=O)O)[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO6/c1-7(2,4(9)10)8(3,5(11)12)6(13)14/h1-3H3,(H2-,9,10,11,12,13,14)/p+1
InChIKeyUJXSHKHVNSWWHG-UHFFFAOYSA-O
MW206.17 g/mol
LogP0.65
Rot. Bonds2

About dicarboxy-(2-carboxypropan-2-yl)-methylazanium

dicarboxy-(2-carboxypropan-2-yl)-methylazanium (PubChem CID 19973714) has the molecular formula C7H12NO6+ and a molecular weight of 206.17 g/mol. Its IUPAC name is dicarboxy-(2-carboxypropan-2-yl)-methylazanium.

Molecular Properties

Compound Namedicarboxy-(2-carboxypropan-2-yl)-methylazanium
PubChem CID19973714
Molecular FormulaC7H12NO6+
Molecular Weight206.17 g/mol
Exact Mass206.07
IUPAC Namedicarboxy-(2-carboxypropan-2-yl)-methylazanium
SMILESCC(C)(C(=O)O)[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C7H11NO6/c1-7(2,4(9)10)8(3,5(11)12)6(13)14/h1-3H3,(H2-,9,10,11,12,13,14)/p+1
InChIKeyUJXSHKHVNSWWHG-UHFFFAOYSA-O
XLogP0.65
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.17
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 dicarboxy-(2-carboxypropan-2-yl)-methylazanium?
The IUPAC name of dicarboxy-(2-carboxypropan-2-yl)-methylazanium (CID 19973714) is dicarboxy-(2-carboxypropan-2-yl)-methylazanium.
What is the SMILES notation for dicarboxy-(2-carboxypropan-2-yl)-methylazanium?
The canonical SMILES for dicarboxy-(2-carboxypropan-2-yl)-methylazanium is CC(C)(C(=O)O)[N+](C)(C(=O)O)C(=O)O.
What is the InChIKey of dicarboxy-(2-carboxypropan-2-yl)-methylazanium?
The InChIKey is UJXSHKHVNSWWHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H11NO6/c1-7(2,4(9)10)8(3,5(11)12)6(13)14/h1-3H3,(H2-,9,10,11,12,13,14)/p+1.
What are the key properties of dicarboxy-(2-carboxypropan-2-yl)-methylazanium?
dicarboxy-(2-carboxypropan-2-yl)-methylazanium has a molecular weight of 206.17 g/mol, XLogP of 0.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dicarboxy-(2-carboxypropan-2-yl)-methylazanium is sourced from PubChem (CID 19973714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).