2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+))

C129H153BiGd3N11O51PS2-9 — CID 157388795

About 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+))

2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+)) (PubChem CID 157388795) has the molecular formula C129H153BiGd3N11O51PS2-9 and a molecular weight of 3449.51 g/mol. Its IUPAC name is 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+)).

Molecular Properties

• Compound Name: 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+))
• PubChem CID: 157388795
• Molecular Formula: C129H153BiGd3N11O51PS2-9
• Molecular Weight: 3449.51 g/mol
• Exact Mass: 3449.65
• IUPAC Name: 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+))
• SMILES: CC(C)COc1ccc(OCCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCOc2ccc(OCC(C)C)cc2CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])c(CC(=O)[O-])c1.CCCCc1ccc(COc2ccc(OCC(COc3ccc(OCc4ccc([BiH2])cc4)cc3S(=O)(=O)[O-])Oc3ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc3)c(SOO[O-])c2)cc1.O=C([O-])CN(CC(COP(=O)([O-])OCCCc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3].[Gd+3]
• InChI: InChI=1S/C54H62N3O21S2.C44H65N5O16.C31H42N3O14P.Bi.3Gd.2H/c1-2-3-7-37-10-12-40(13-11-37)34-72-43-18-20-46(48(25-43)79-78-77-68)74-35-45(36-75-47-21-19-44(26-49(47)80(69,70)71)73-33-39-8-5-4-6-9-39)76-42-16-14-38(15-17-42)24-41(57(31-53(64)65)32-54(66)67)27-55(28-50(58)59)22-23-56(29-51(60)61)30-52(62)63;1-30(2)28-64-34-7-9-36(32(19-34)21-40(52)53)62-17-5-11-45-38(50)23-48(26-43(58)59)15-13-47(25-42(56)57)14-16-49(27-44(60)61)24-39(51)46-12-6-18-63-37-10-8-35(65-29-31(3)4)20-33(37)22-41(54)55;35-27(36)17-32(15-25(14-24-10-5-2-6-11-24)33(18-28(37)38)19-29(39)40)16-26(34(20-30(41)42)21-31(43)44)22-48-49(45,46)47-13-7-12-23-8-3-1-4-9-23;;;;;;/h5-6,8-21,25-26,41,45,68H,2-3,7,22-24,27-36H2,1H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,69,70,71);7-10,19-20,30-31H,5-6,11-18,21-29H2,1-4H3,(H,45,50)(H,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);1-6,8-11,25-26H,7,12-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46);;;;;;/q;;;;3*+3;;/p-18
• InChIKey: BLTDUXLLTAWXNR-UHFFFAOYSA-A
• XLogP: -15.22
• TPSA: 929.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 61
• Rotatable Bonds: 101
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3449.51
LogP ≤ 5	-15.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	61

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+))?

The IUPAC name of 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+)) (CID 157388795) is 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+)).

What is the SMILES notation for 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+))?

The canonical SMILES for 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+)) is CC(C)COc1ccc(OCCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCCOc2ccc(OCC(C)C)cc2CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])c(CC(=O)[O-])c1.CCCCc1ccc(COc2ccc(OCC(COc3ccc(OCc4ccc([BiH2])cc4)cc3S(=O)(=O)[O-])Oc3ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])cc3)c(SOO[O-])c2)cc1.O=C([O-])CN(CC(COP(=O)([O-])OCCCc1ccccc1)N(CC(=O)[O-])CC(=O)[O-])CC(Cc1ccccc1)N(CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3].[Gd+3].

What is the InChIKey of 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+))?

The InChIKey is BLTDUXLLTAWXNR-UHFFFAOYSA-A. The full InChI is InChI=1S/C54H62N3O21S2.C44H65N5O16.C31H42N3O14P.Bi.3Gd.2H/c1-2-3-7-37-10-12-40(13-11-37)34-72-43-18-20-46(48(25-43)79-78-77-68)74-35-45(36-75-47-21-19-44(26-49(47)80(69,70)71)73-33-39-8-5-4-6-9-39)76-42-16-14-38(15-17-42)24-41(57(31-53(64)65)32-54(66)67)27-55(28-50(58)59)22-23-56(29-51(60)61)30-52(62)63;1-30(2)28-64-34-7-9-36(32(19-34)21-40(52)53)62-17-5-11-45-38(50)23-48(26-43(58)59)15-13-47(25-42(56)57)14-16-49(27-44(60)61)24-39(51)46-12-6-18-63-37-10-8-35(65-29-31(3)4)20-33(37)22-41(54)55;35-27(36)17-32(15-25(14-24-10-5-2-6-11-24)33(18-28(37)38)19-29(39)40)16-26(34(20-30(41)42)21-31(43)44)22-48-49(45,46)47-13-7-12-23-8-3-1-4-9-23;;;;;;/h5-6,8-21,25-26,41,45,68H,2-3,7,22-24,27-36H2,1H3,(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,69,70,71);7-10,19-20,30-31H,5-6,11-18,21-29H2,1-4H3,(H,45,50)(H,46,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61);1-6,8-11,25-26H,7,12-22H2,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46);;;;;;/q;;;;3*+3;;/p-18.

What are the key properties of 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+))?

2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+)) has a molecular weight of 3449.51 g/mol, XLogP of -15.22, 101 rotatable bonds, 2 hydrogen bond donors, and 61 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[bis(carboxylatomethyl)amino]-3-[4-[1-[4-[(4-bismuthanylphenyl)methoxy]-2-sulfonatophenoxy]-3-[4-[(4-butylphenyl)methoxy]-2-oxidoperoxysulfanylphenoxy]propan-2-yl]oxyphenyl]propyl]-[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;2-[[2-[bis(carboxylatomethyl)amino]-3-[oxido(3-phenylpropoxy)phosphoryl]oxypropyl]-[2-[bis(carboxylatomethyl)amino]-3-phenylpropyl]amino]acetate;2-[2-[3-[[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[carboxylatomethyl-[2-[3-[2-(carboxylatomethyl)-4-(2-methylpropoxy)phenoxy]propylamino]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]propoxy]-5-(2-methylpropoxy)phenyl]acetate;tris(gadolinium(3+)) is sourced from PubChem (CID 157388795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).