2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)

C29H32GdN3O14P-3 — CID 158093032

IUPAC2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(COP(=O)([O-])OCCc1ccc(-c2ccccc2)cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChIInChI=1S/C29H38N3O14P.Gd/c33-25(34)15-30(11-12-31(16-26(35)36)17-27(37)38)14-24(32(18-28(39)40)19-29(41)42)20-46-47(43,44)45-13-10-21-6-8-23(9-7-21)22-4-2-1-3-5-22;/h1-9,24H,10-20H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/q;+3/p-6
InChIKeyFOIKAOYZRHUBNP-UHFFFAOYSA-H
MW834.81 g/mol
LogP-6.58
Rot. Bonds24

About 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+) (PubChem CID 158093032) has the molecular formula C29H32GdN3O14P-3 and a molecular weight of 834.81 g/mol. Its IUPAC name is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)
PubChem CID158093032
Molecular FormulaC29H32GdN3O14P-3
Molecular Weight834.81 g/mol
Exact Mass835.09
IUPAC Name2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(COP(=O)([O-])OCCc1ccc(-c2ccccc2)cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChIInChI=1S/C29H38N3O14P.Gd/c33-25(34)15-30(11-12-31(16-26(35)36)17-27(37)38)14-24(32(18-28(39)40)19-29(41)42)20-46-47(43,44)45-13-10-21-6-8-23(9-7-21)22-4-2-1-3-5-22;/h1-9,24H,10-20H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/q;+3/p-6
InChIKeyFOIKAOYZRHUBNP-UHFFFAOYSA-H
XLogP-6.58
TPSA268.96 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.81
LogP ≤ 5-6.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium
CID 161139119
2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)
CID 158277028
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;methane
CID 158214896
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 147767823
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-[2-(4-phenylphenyl)ethoxy]phosphanium
CID 91468399
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[hydroxy-oxido-(10-phenyldecoxy)phosphaniumyl]oxypropyl]amino]acetate
CID 58883745
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-3-[hydroxy(10-phenyldecoxy)phosphoryl]oxypropyl]amino]acetic acid
CID 20761043
2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 159707489
2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[4,4-bis(4-methoxyphenyl)pentoxy-oxidophosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[1,3-diphenylpropan-2-yloxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;2-[2-[[2-[bis(carboxylatomethyl)amino]-3-[3,3-diphenylpropoxy(oxido)phosphoryl]oxypropyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate;gadolinium
CID 159979608
disodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 53240376
pentasodium;2-[[2-[bis(carboxylatomethyl)amino]-3-(4-ethoxyphenyl)propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate
CID 15845458
[2-[bis(carboxymethyl)amino]-3-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]propoxy]-dihydroxy-(10-phenyldecoxy)phosphanium
CID 71188942

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)?
The IUPAC name of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+) (CID 158093032) is 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+).
What is the SMILES notation for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)?
The canonical SMILES for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+) is O=C([O-])CN(CCN(CC(=O)[O-])CC(COP(=O)([O-])OCCc1ccc(-c2ccccc2)cc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].
What is the InChIKey of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)?
The InChIKey is FOIKAOYZRHUBNP-UHFFFAOYSA-H. The full InChI is InChI=1S/C29H38N3O14P.Gd/c33-25(34)15-30(11-12-31(16-26(35)36)17-27(37)38)14-24(32(18-28(39)40)19-29(41)42)20-46-47(43,44)45-13-10-21-6-8-23(9-7-21)22-4-2-1-3-5-22;/h1-9,24H,10-20H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/q;+3/p-6.
What are the key properties of 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+)?
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+) has a molecular weight of 834.81 g/mol, XLogP of -6.58, 24 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[bis(carboxylatomethyl)amino]-3-[oxido-[2-(4-phenylphenyl)ethoxy]phosphoryl]oxypropyl]amino]acetate;gadolinium(3+) is sourced from PubChem (CID 158093032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).