2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

C34H58GdN7O25 — CID 25065401

About 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (PubChem CID 25065401) has the molecular formula C34H58GdN7O25 and a molecular weight of 1122.11 g/mol. Its IUPAC name is 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.

Molecular Properties

• Compound Name: 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
• PubChem CID: 25065401
• Molecular Formula: C34H58GdN7O25
• Molecular Weight: 1122.11 g/mol
• Exact Mass: 1122.27
• IUPAC Name: 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
• SMILES: O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCOC(=O)CO/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)CCN(CC(=O)[O-])CC(=O)NCCOC(=O)CO/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.[Gd+3]
• InChI: InChI=1S/C34H59N7O24.Gd.H2O/c42-16-22(46)33(60)31(58)20(44)9-37-64-18-29(56)62-7-1-35-24(48)11-40(14-27(52)53)5-3-39(13-26(50)51)4-6-41(15-28(54)55)12-25(49)36-2-8-63-30(57)19-65-38-10-21(45)32(59)34(61)23(47)17-43;;/h9-10,20-23,31-34,42-47,58-61H,1-8,11-19H2,(H,35,48)(H,36,49)(H,50,51)(H,52,53)(H,54,55);;1H2/q;+3;/p-3/b37-9-,38-10+;;/t20-,21-,22+,23+,31-,32-,33-,34-;;/m0../s1
• InChIKey: SHQHKJYYEBGEFV-LOLIZQFLSA-K
• XLogP: -15.49
• TPSA: 517.89 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 29
• Rotatable Bonds: 38
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.11
LogP ≤ 5	-15.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The IUPAC name of 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (CID 25065401) is 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.

What is the SMILES notation for 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The canonical SMILES for 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCOC(=O)CO/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)CCN(CC(=O)[O-])CC(=O)NCCOC(=O)CO/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO.[Gd+3].

What is the InChIKey of 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The InChIKey is SHQHKJYYEBGEFV-LOLIZQFLSA-K. The full InChI is InChI=1S/C34H59N7O24.Gd.H2O/c42-16-22(46)33(60)31(58)20(44)9-37-64-18-29(56)62-7-1-35-24(48)11-40(14-27(52)53)5-3-39(13-26(50)51)4-6-41(15-28(54)55)12-25(49)36-2-8-63-30(57)19-65-38-10-21(45)32(59)34(61)23(47)17-43;;/h9-10,20-23,31-34,42-47,58-61H,1-8,11-19H2,(H,35,48)(H,36,49)(H,50,51)(H,52,53)(H,54,55);;1H2/q;+3;/p-3/b37-9-,38-10+;;/t20-,21-,22+,23+,31-,32-,33-,34-;;/m0../s1.

What are the key properties of 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate has a molecular weight of 1122.11 g/mol, XLogP of -15.49, 38 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is sourced from PubChem (CID 25065401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).