2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate

C18H19N3O7 — CID 139064950

IUPAC2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate
SMILESO.O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C6H9NO6.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-8H;1-3H2,(H,8,9)(H,10,11)(H,12,13);1H2
InChIKeyPOLQZQYOSKEWQO-UHFFFAOYSA-N
MW389.36 g/mol
LogP-4.17
Rot. Bonds6

About 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate

2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate (PubChem CID 139064950) has the molecular formula C18H19N3O7 and a molecular weight of 389.36 g/mol. Its IUPAC name is 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate.

Molecular Properties

Compound Name2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate
PubChem CID139064950
Molecular FormulaC18H19N3O7
Molecular Weight389.36 g/mol
Exact Mass389.12
IUPAC Name2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate
SMILESO.O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12
InChIInChI=1S/C12H8N2.C6H9NO6.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-8H;1-3H2,(H,8,9)(H,10,11)(H,12,13);1H2
InChIKeyPOLQZQYOSKEWQO-UHFFFAOYSA-N
XLogP-4.17
TPSA180.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 5-4.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-carboxyphenolate;1,10-phenanthrolin-10-ium
CID 54696347
4-oxo-2-sulfanylidene-1H-pyrimidin-6-olate;1,10-phenanthrolin-10-ium
CID 139146685
2-[3-(carboxylatomethylamino)propylamino]acetate;cobalt(3+);1,10-phenanthroline;chloride;trihydrate
CID 139055845
lead(2+);1,10-phenanthroline;acetate;benzoate;hydrate
CID 139077114
tetracopper;tetrakis(6-carboxypyridine-2-carboxylate);bis(1,10-phenanthroline);bis(pyridine-2,6-dicarboxylate);undecahydrate
CID 139197745
dicopper;bis(2-[hydroxy(oxido)phosphoryl]acetate);bis(1,10-phenanthroline);dihydrate
CID 139069035
8-(6-quinolin-1-ium-8-yl-2-pyridinyl)quinoline;trifluoromethanesulfonate
CID 139137626
nickel(2+);tris(1,10-phenanthroline);bis(2,4,5-tricarboxybenzoate);hydrate
CID 139082419
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
dicopper;(2S)-2-hydroxybutanedioate;tris(1,10-phenanthroline);dinitrate;tetrahydrate
CID 139059307
lithium 1,10-phenanthroline-2-carboxylate
CID 158215060

Frequently Asked Questions

What is the IUPAC name of 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate?
The IUPAC name of 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate (CID 139064950) is 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate.
What is the SMILES notation for 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate?
The canonical SMILES for 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate is O.O=C([O-])C[NH+](CC(=O)[O-])CC(=O)O.c1cnc2c(c1)ccc1ccc[nH+]c12.
What is the InChIKey of 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate?
The InChIKey is POLQZQYOSKEWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C6H9NO6.H2O/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1;8-4(9)1-7(2-5(10)11)3-6(12)13;/h1-8H;1-3H2,(H,8,9)(H,10,11)(H,12,13);1H2.
What are the key properties of 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate?
2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate has a molecular weight of 389.36 g/mol, XLogP of -4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxylatomethyl(carboxymethyl)azaniumyl]acetate;1,10-phenanthrolin-10-ium;hydrate is sourced from PubChem (CID 139064950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).