carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium

C12H22N2O6+2 — CID 88966423

IUPACcarboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium
SMILESC[N+](C)(CCC[N+](C)(CC(=O)O)C(=O)C=O)CC(=O)O
InChIInChI=1S/C12H20N2O6/c1-13(2,7-11(17)18)5-4-6-14(3,8-12(19)20)10(16)9-15/h9H,4-8H2,1-3H3/p+2
InChIKeyBYSFSQCXWSTPGU-UHFFFAOYSA-P
MW290.32 g/mol
LogP-1.21
Rot. Bonds9

About carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium

carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium (PubChem CID 88966423) has the molecular formula C12H22N2O6+2 and a molecular weight of 290.32 g/mol. Its IUPAC name is carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium
PubChem CID88966423
Molecular FormulaC12H22N2O6+2
Molecular Weight290.32 g/mol
Exact Mass290.15
IUPAC Namecarboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium
SMILESC[N+](C)(CCC[N+](C)(CC(=O)O)C(=O)C=O)CC(=O)O
InChIInChI=1S/C12H20N2O6/c1-13(2,7-11(17)18)5-4-6-14(3,8-12(19)20)10(16)9-15/h9H,4-8H2,1-3H3/p+2
InChIKeyBYSFSQCXWSTPGU-UHFFFAOYSA-P
XLogP-1.21
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium?
The IUPAC name of carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium (CID 88966423) is carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium.
What is the SMILES notation for carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium?
The canonical SMILES for carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium is C[N+](C)(CCC[N+](C)(CC(=O)O)C(=O)C=O)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium?
The InChIKey is BYSFSQCXWSTPGU-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H20N2O6/c1-13(2,7-11(17)18)5-4-6-14(3,8-12(19)20)10(16)9-15/h9H,4-8H2,1-3H3/p+2.
What are the key properties of carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium?
carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium has a molecular weight of 290.32 g/mol, XLogP of -1.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-[carboxymethyl(dimethyl)azaniumyl]propyl]-methyl-oxaldehydoylazanium is sourced from PubChem (CID 88966423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).