CID 170997036

C14H22FeN3Na2O12-3 — CID 170997036

IUPAC—
SMILESO.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Fe].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.Fe.2Na.2H2O/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;2*1H2/q;;2*+1;;/p-5
InChIKeyHMNWFLUTZSOZTI-UHFFFAOYSA-I
MW526.16 g/mol
LogP-17.00
Rot. Bonds16

About CID 170997036

CID 170997036 (PubChem CID 170997036) has the molecular formula C14H22FeN3Na2O12-3 and a molecular weight of 526.16 g/mol.

Molecular Properties

Compound NameCID 170997036
PubChem CID170997036
Molecular FormulaC14H22FeN3Na2O12-3
Molecular Weight526.16 g/mol
Exact Mass526.04
IUPAC Name—
SMILESO.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Fe].[Na+].[Na+]
InChIInChI=1S/C14H23N3O10.Fe.2Na.2H2O/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;2*1H2/q;;2*+1;;/p-5
InChIKeyHMNWFLUTZSOZTI-UHFFFAOYSA-I
XLogP-17.00
TPSA273.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.16
LogP ≤ 5-17.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze CID 170997036 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(3+);trihydrate
CID 71306809
copper;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydrate
CID 178185986
heptasodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 23616700
heptakis(2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate);pentakis(technetium(7+))
CID 173079714
magnesium;sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 21123918
hexasodium;bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);nickel(2+)
CID 159433382
disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron
CID 18401221
sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;chromium(3+)
CID 11574111
trisodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(2-hydroxyethyl)amino]acetate;dihydrate
CID 91886533
potassium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;cobalt(3+);dihydrate
CID 162250692
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)
CID 76967078
pentakis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate);tetrakis(vanadium)
CID 173065656

Frequently Asked Questions

What is the IUPAC name of CID 170997036?
The IUPAC name of CID 170997036 (CID 170997036) is not available.
What is the SMILES notation for CID 170997036?
The canonical SMILES for CID 170997036 is O.O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Fe].[Na+].[Na+].
What is the InChIKey of CID 170997036?
The InChIKey is HMNWFLUTZSOZTI-UHFFFAOYSA-I. The full InChI is InChI=1S/C14H23N3O10.Fe.2Na.2H2O/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;2*1H2/q;;2*+1;;/p-5.
What are the key properties of CID 170997036?
CID 170997036 has a molecular weight of 526.16 g/mol, XLogP of -17.00, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170997036 is sourced from PubChem (CID 170997036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).