sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate

C10H17N2NaO8 — CID 173157923

IUPACsodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate
SMILESN.[CH2-]COC(=O)C[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.[Na+]
InChIInChI=1S/C10H15NO8.H3N.Na/c1-2-19-10(18)6-11(3-7(12)13,4-8(14)15)5-9(16)17;;/h1-6H2,(H,12,13)(H,14,15)(H,16,17);1H3;/q;;+1/p-1
InChIKeyNSPCZMUYBFNCDR-UHFFFAOYSA-M
MW316.24 g/mol
LogP-5.73
Rot. Bonds9

About sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate

sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate (PubChem CID 173157923) has the molecular formula C10H17N2NaO8 and a molecular weight of 316.24 g/mol. Its IUPAC name is sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate.

Molecular Properties

Compound Namesodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate
PubChem CID173157923
Molecular FormulaC10H17N2NaO8
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Namesodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate
SMILESN.[CH2-]COC(=O)C[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.[Na+]
InChIInChI=1S/C10H15NO8.H3N.Na/c1-2-19-10(18)6-11(3-7(12)13,4-8(14)15)5-9(16)17;;/h1-6H2,(H,12,13)(H,14,15)(H,16,17);1H3;/q;;+1/p-1
InChIKeyNSPCZMUYBFNCDR-UHFFFAOYSA-M
XLogP-5.73
TPSA176.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 5-5.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate
CID 173407569
azane;2-[tris(carboxymethyl)azaniumyl]acetate;hydrate
CID 173231263
azane;tetrakis(carboxymethyl)azanium
CID 87323838
disodium;2-aminoacetate;2-aminoacetic acid;methanol
CID 174881838
2-[bis(carboxymethyl)-[(E)-docos-18-enyl]azaniumyl]acetate
CID 177422870
2-[bis(carboxymethyl)-[(E)-octadec-3-enyl]azaniumyl]acetate
CID 177497033
2-[bis(carboxymethyl)-[(E)-pentadec-3-enyl]azaniumyl]acetate
CID 177403722
2-[bis(carboxymethyl)-[(E)-icos-7-enyl]azaniumyl]acetate
CID 177384557
2-[bis(carboxymethyl)-[(E)-icos-12-enyl]azaniumyl]acetate
CID 177404568
2-[bis(carboxymethyl)-[(E)-nonadec-14-enyl]azaniumyl]acetate
CID 177449697
2-[bis(carboxymethyl)-[(E)-tetracos-11-enyl]azaniumyl]acetate
CID 177456430
sodium;azane;2-sulfanylacetate;2-sulfanylacetic acid
CID 173410067

Frequently Asked Questions

What is the IUPAC name of sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate?
The IUPAC name of sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate (CID 173157923) is sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate.
What is the SMILES notation for sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate?
The canonical SMILES for sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate is N.[CH2-]COC(=O)C[N+](CC(=O)[O-])(CC(=O)O)CC(=O)O.[Na+].
What is the InChIKey of sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate?
The InChIKey is NSPCZMUYBFNCDR-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15NO8.H3N.Na/c1-2-19-10(18)6-11(3-7(12)13,4-8(14)15)5-9(16)17;;/h1-6H2,(H,12,13)(H,14,15)(H,16,17);1H3;/q;;+1/p-1.
What are the key properties of sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate?
sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate has a molecular weight of 316.24 g/mol, XLogP of -5.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;azane;2-[bis(carboxymethyl)-(2-ethoxy-2-oxoethyl)azaniumyl]acetate is sourced from PubChem (CID 173157923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).