gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C89H125GdN10O20S2 — CID 56656041

About gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 56656041) has the molecular formula C89H125GdN10O20S2 and a molecular weight of 1876.41 g/mol. Its IUPAC name is gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 56656041
• Molecular Formula: C89H125GdN10O20S2
• Molecular Weight: 1876.41 g/mol
• Exact Mass: 1875.78
• IUPAC Name: gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(NC(=S)NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=S)Nc3ccc(CC4CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN4CC(=O)[O-])cc3)cc2)C(C)(C)c2ccccc21.[Gd+3]
• InChI: InChI=1S/C89H128N10O20S2.Gd/c1-7-33-98-77-18-11-9-16-75(77)88(3,4)79(98)30-22-69-14-13-15-70(23-31-80-89(5,6)76-17-10-12-19-78(76)99(80)34-8-2)85(69)119-74-28-26-72(27-29-74)92-87(121)93-118-61-60-117-59-58-116-57-56-115-55-54-114-53-52-113-51-50-112-49-48-111-47-46-110-45-44-109-43-42-108-41-32-90-86(120)91-71-24-20-68(21-25-71)62-73-63-96(66-83(104)105)38-37-94(64-81(100)101)35-36-95(65-82(102)103)39-40-97(73)67-84(106)107;/h9-12,16-31,73H,7-8,13-15,32-67H2,1-6H3,(H7-,90,91,92,93,100,101,102,103,104,105,106,107,120,121);/q;+3/p-3
• InChIKey: YKSCRMPGYYQKKZ-UHFFFAOYSA-K
• XLogP: 4.07
• TPSA: 338.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 55
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1876.41
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 56656041) is gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC)c4ccccc4C3(C)C)=C2Oc2ccc(NC(=S)NOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=S)Nc3ccc(CC4CN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN4CC(=O)[O-])cc3)cc2)C(C)(C)c2ccccc21.[Gd+3].

What is the InChIKey of gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is YKSCRMPGYYQKKZ-UHFFFAOYSA-K. The full InChI is InChI=1S/C89H128N10O20S2.Gd/c1-7-33-98-77-18-11-9-16-75(77)88(3,4)79(98)30-22-69-14-13-15-70(23-31-80-89(5,6)76-17-10-12-19-78(76)99(80)34-8-2)85(69)119-74-28-26-72(27-29-74)92-87(121)93-118-61-60-117-59-58-116-57-56-115-55-54-114-53-52-113-51-50-112-49-48-111-47-46-110-45-44-109-43-42-108-41-32-90-86(120)91-71-24-20-68(21-25-71)62-73-63-96(66-83(104)105)38-37-94(64-81(100)101)35-36-95(65-82(102)103)39-40-97(73)67-84(106)107;/h9-12,16-31,73H,7-8,13-15,32-67H2,1-6H3,(H7-,90,91,92,93,100,101,102,103,104,105,106,107,120,121);/q;+3/p-3.

What are the key properties of gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1876.41 g/mol, XLogP of 4.07, 55 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[(6E)-2-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]-6-[(2E)-2-(3,3-dimethyl-1-propylindol-2-ylidene)ethylidene]cyclohexen-1-yl]oxyphenyl]carbamothioylamino]oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 56656041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).