2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)

C21H27GdN5O14+3 — CID 10372757

IUPAC2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Gd+3]
InChIInChI=1S/C21H27N5O14.Gd/c27-17(28)8-22(3-5-23(9-18(29)30)10-19(31)32)4-6-24(11-20(33)34)12-21(35)40-13-14-1-2-15(25(36)37)7-16(14)26(38)39;/h1-2,7H,3-6,8-13H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34);/q;+3
InChIKeyIVRGYUAYXIVHFQ-UHFFFAOYSA-N
MW730.72 g/mol
LogP-1.21
Rot. Bonds20

About 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)

2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+) (PubChem CID 10372757) has the molecular formula C21H27GdN5O14+3 and a molecular weight of 730.72 g/mol. Its IUPAC name is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+).

Molecular Properties

Compound Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)
PubChem CID10372757
Molecular FormulaC21H27GdN5O14+3
Molecular Weight730.72 g/mol
Exact Mass731.08
IUPAC Name2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)
SMILESO=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Gd+3]
InChIInChI=1S/C21H27N5O14.Gd/c27-17(28)8-22(3-5-23(9-18(29)30)10-19(31)32)4-6-24(11-20(33)34)12-21(35)40-13-14-1-2-15(25(36)37)7-16(14)26(38)39;/h1-2,7H,3-6,8-13H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34);/q;+3
InChIKeyIVRGYUAYXIVHFQ-UHFFFAOYSA-N
XLogP-1.21
TPSA271.50 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.72
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)?
The IUPAC name of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+) (CID 10372757) is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+).
What is the SMILES notation for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)?
The canonical SMILES for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+) is O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].[Gd+3].
What is the InChIKey of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)?
The InChIKey is IVRGYUAYXIVHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O14.Gd/c27-17(28)8-22(3-5-23(9-18(29)30)10-19(31)32)4-6-24(11-20(33)34)12-21(35)40-13-14-1-2-15(25(36)37)7-16(14)26(38)39;/h1-2,7H,3-6,8-13H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34);/q;+3.
What are the key properties of 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+)?
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+) has a molecular weight of 730.72 g/mol, XLogP of -1.21, 20 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[(2,4-dinitrophenyl)methoxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;gadolinium(3+) is sourced from PubChem (CID 10372757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).