2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)

C30H35GdN3O14P-2 — CID 159707489

IUPAC2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(CO[P+]([O-])(O)OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChIInChI=1S/C30H40N3O14P.Gd/c34-26(35)16-31(11-12-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-46-48(44,45)47-25(13-22-7-3-1-4-8-22)14-23-9-5-2-6-10-23;/h1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/q;+3/p-5
InChIKeyIMLHQKFAWZLXOW-UHFFFAOYSA-I
MW849.84 g/mol
LogP-7.07
Rot. Bonds25

About 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)

2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) (PubChem CID 159707489) has the molecular formula C30H35GdN3O14P-2 and a molecular weight of 849.84 g/mol. Its IUPAC name is 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+).

Molecular Properties

Compound Name2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
PubChem CID159707489
Molecular FormulaC30H35GdN3O14P-2
Molecular Weight849.84 g/mol
Exact Mass850.11
IUPAC Name2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)
SMILESO=C([O-])CN(CCN(CC(=O)[O-])CC(CO[P+]([O-])(O)OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChIInChI=1S/C30H40N3O14P.Gd/c34-26(35)16-31(11-12-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-46-48(44,45)47-25(13-22-7-3-1-4-8-22)14-23-9-5-2-6-10-23;/h1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/q;+3/p-5
InChIKeyIMLHQKFAWZLXOW-UHFFFAOYSA-I
XLogP-7.07
TPSA272.12 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.84
LogP ≤ 5-7.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The IUPAC name of 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) is 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+).
What is the SMILES notation for 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The canonical SMILES for 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) is O=C([O-])CN(CCN(CC(=O)[O-])CC(CO[P+]([O-])(O)OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].
What is the InChIKey of 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)?
The InChIKey is IMLHQKFAWZLXOW-UHFFFAOYSA-I. The full InChI is InChI=1S/C30H40N3O14P.Gd/c34-26(35)16-31(11-12-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-46-48(44,45)47-25(13-22-7-3-1-4-8-22)14-23-9-5-2-6-10-23;/h1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);/q;+3/p-5.
What are the key properties of 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+)?
2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) has a molecular weight of 849.84 g/mol, XLogP of -7.07, 25 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(carboxylatomethyl)amino]-3-(1,3-diphenylpropan-2-yloxy-hydroxy-oxidophosphaniumyl)oxypropyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;gadolinium(3+) is sourced from PubChem (CID 159707489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).