bis(carboxymethyl)-dimethylazanium

C6H12NO4+ — CID 15803487

IUPACbis(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)CC(=O)O
InChIInChI=1S/C6H11NO4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H-,8,9,10,11)/p+1
InChIKeyYSPQNVWQXQGVIJ-UHFFFAOYSA-O
MW162.16 g/mol
LogP-0.77
Rot. Bonds4

About bis(carboxymethyl)-dimethylazanium

bis(carboxymethyl)-dimethylazanium (PubChem CID 15803487) has the molecular formula C6H12NO4+ and a molecular weight of 162.16 g/mol. Its IUPAC name is bis(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Namebis(carboxymethyl)-dimethylazanium
PubChem CID15803487
Molecular FormulaC6H12NO4+
Molecular Weight162.16 g/mol
Exact Mass162.08
IUPAC Namebis(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)CC(=O)O
InChIInChI=1S/C6H11NO4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H-,8,9,10,11)/p+1
InChIKeyYSPQNVWQXQGVIJ-UHFFFAOYSA-O
XLogP-0.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.16
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 bis(carboxymethyl)-dimethylazanium?
The IUPAC name of bis(carboxymethyl)-dimethylazanium (CID 15803487) is bis(carboxymethyl)-dimethylazanium.
What is the SMILES notation for bis(carboxymethyl)-dimethylazanium?
The canonical SMILES for bis(carboxymethyl)-dimethylazanium is C[N+](C)(CC(=O)O)CC(=O)O.
What is the InChIKey of bis(carboxymethyl)-dimethylazanium?
The InChIKey is YSPQNVWQXQGVIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11NO4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H-,8,9,10,11)/p+1.
What are the key properties of bis(carboxymethyl)-dimethylazanium?
bis(carboxymethyl)-dimethylazanium has a molecular weight of 162.16 g/mol, XLogP of -0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 15803487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).