2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)

C31H47GdN3O12P-2 — CID 158277028

About 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)

2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+) (PubChem CID 158277028) has the molecular formula C31H47GdN3O12P-2 and a molecular weight of 841.95 g/mol. Its IUPAC name is 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+).

Molecular Properties

• Compound Name: 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)
• PubChem CID: 158277028
• Molecular Formula: C31H47GdN3O12P-2
• Molecular Weight: 841.95 g/mol
• Exact Mass: 842.21
• IUPAC Name: 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)
• SMILES: CCN(CC(=O)[O-])C(COP(=O)([O-])OCCCCCCCCCCc1ccccc1)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
• InChI: InChI=1S/C31H52N3O12P.Gd/c1-2-34(24-31(41)42)27(20-32(21-28(35)36)17-18-33(22-29(37)38)23-30(39)40)25-46-47(43,44)45-19-13-8-6-4-3-5-7-10-14-26-15-11-9-12-16-26;/h9,11-12,15-16,27H,2-8,10,13-14,17-25H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/q;+3/p-5
• InChIKey: GJSQRAHCSXZYSP-UHFFFAOYSA-I
• XLogP: -2.85
• TPSA: 228.83 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 30
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.95
LogP ≤ 5	-2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)?

The IUPAC name of 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+) (CID 158277028) is 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+).

What is the SMILES notation for 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)?

The canonical SMILES for 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+) is CCN(CC(=O)[O-])C(COP(=O)([O-])OCCCCCCCCCCc1ccccc1)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].

What is the InChIKey of 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)?

The InChIKey is GJSQRAHCSXZYSP-UHFFFAOYSA-I. The full InChI is InChI=1S/C31H52N3O12P.Gd/c1-2-34(24-31(41)42)27(20-32(21-28(35)36)17-18-33(22-29(37)38)23-30(39)40)25-46-47(43,44)45-19-13-8-6-4-3-5-7-10-14-26-15-11-9-12-16-26;/h9,11-12,15-16,27H,2-8,10,13-14,17-25H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44);/q;+3/p-5.

What are the key properties of 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+)?

2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+) has a molecular weight of 841.95 g/mol, XLogP of -2.85, 30 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]-3-[oxido(10-phenyldecoxy)phosphoryl]oxypropan-2-yl]-ethylamino]acetate;gadolinium(3+) is sourced from PubChem (CID 158277028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).