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

C94H116Gd3N9O44P3-12 — CID 159979608

About 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

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 (PubChem CID 159979608) has the molecular formula C94H116Gd3N9O44P3-12 and a molecular weight of 2640.65 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159979608
• Molecular Formula: C94H116Gd3N9O44P3-12
• Molecular Weight: 2640.65 g/mol
• Exact Mass: 2641.41
• IUPAC Name: 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
• SMILES: COc1ccc(C(C)(CCCOP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c2ccc(OC)cc2)cc1.O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O.O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OCCC(c1ccccc1)c1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd].[Gd].[Gd]
• InChI: InChI=1S/C34H48N3O16P.2C30H40N3O14P.3Gd/c1-34(24-5-9-27(50-2)10-6-24,25-7-11-28(51-3)12-8-25)13-4-16-52-54(48,49)53-23-26(37(21-32(44)45)22-33(46)47)17-35(18-29(38)39)14-15-36(19-30(40)41)20-31(42)43;34-26(35)16-31(12-13-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-47-48(44,45)46-14-11-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23;34-26(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;;;/h5-12,26H,4,13-23H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49);2*1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;/p-12
• InChIKey: OFOXALFENYTYTP-UHFFFAOYSA-B
• XLogP: -10.58
• TPSA: 808.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 47
• Rotatable Bonds: 78
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2640.65
LogP ≤ 5	-10.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	47

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-[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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1ccc(C(C)(CCCOP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O)N(CC(=O)[O-])CC(=O)[O-])c2ccc(OC)cc2)cc1.O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OC(Cc1ccccc1)Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O.O=C([O-])CN(CCN(CC(=O)O)CC(COP(=O)([O-])OCCC(c1ccccc1)c1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)O.[Gd].[Gd].[Gd].

What is the InChIKey of 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?

The InChIKey is OFOXALFENYTYTP-UHFFFAOYSA-B. The full InChI is InChI=1S/C34H48N3O16P.2C30H40N3O14P.3Gd/c1-34(24-5-9-27(50-2)10-6-24,25-7-11-28(51-3)12-8-25)13-4-16-52-54(48,49)53-23-26(37(21-32(44)45)22-33(46)47)17-35(18-29(38)39)14-15-36(19-30(40)41)20-31(42)43;34-26(35)16-31(12-13-32(17-27(36)37)18-28(38)39)15-24(33(19-29(40)41)20-30(42)43)21-47-48(44,45)46-14-11-25(22-7-3-1-4-8-22)23-9-5-2-6-10-23;34-26(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;;;/h5-12,26H,4,13-23H2,1-3H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49);2*1-10,24-25H,11-21H2,(H,34,35)(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45);;;/p-12.

What are the key properties of 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?

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 has a molecular weight of 2640.65 g/mol, XLogP of -10.58, 78 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159979608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).