azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate

C10H21N3O12Ti — CID 139141758

IUPACazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate
SMILESO.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[NH4+].[O-][O-].[Ti+4]
InChIInChI=1S/C10H16N2O8.H3N.O2.2H2O.Ti/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;1-2;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3;;2*1H2;/q;;-2;;;+4/p-2
InChIKeyPWMRXKLQYZPOPZ-UHFFFAOYSA-L
MW423.15 g/mol
LogP-9.73
Rot. Bonds11

About azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate

azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate (PubChem CID 139141758) has the molecular formula C10H21N3O12Ti and a molecular weight of 423.15 g/mol. Its IUPAC name is azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate.

Molecular Properties

Compound Nameazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate
PubChem CID139141758
Molecular FormulaC10H21N3O12Ti
Molecular Weight423.15 g/mol
Exact Mass423.06
IUPAC Nameazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate
SMILESO.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[NH4+].[O-][O-].[Ti+4]
InChIInChI=1S/C10H16N2O8.H3N.O2.2H2O.Ti/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;1-2;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3;;2*1H2;/q;;-2;;;+4/p-2
InChIKeyPWMRXKLQYZPOPZ-UHFFFAOYSA-L
XLogP-9.73
TPSA309.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.15
LogP ≤ 5-9.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

azanium;sodium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 118855692
diazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;copper(1+)
CID 21118124
azanium;strontium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 139894770
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrahydrate
CID 18996428
tripotassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;hydrate
CID 156784849
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;trihydrate
CID 5284392
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cadmium;hydrate
CID 91886326
disodium;azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;trihydrate
CID 172753841
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tin(2+)
CID 101283521
cadmium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 118985497
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109

Frequently Asked Questions

What is the IUPAC name of azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate?
The IUPAC name of azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate (CID 139141758) is azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate.
What is the SMILES notation for azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate?
The canonical SMILES for azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate is O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[NH4+].[O-][O-].[Ti+4].
What is the InChIKey of azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate?
The InChIKey is PWMRXKLQYZPOPZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H16N2O8.H3N.O2.2H2O.Ti/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;1-2;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1H3;;2*1H2;/q;;-2;;;+4/p-2.
What are the key properties of azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate?
azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate has a molecular weight of 423.15 g/mol, XLogP of -9.73, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxymethyl)amino]acetate;titanium(4+);peroxide;dihydrate is sourced from PubChem (CID 139141758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).