9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide

C78H89GdI2N7O12 — CID 11981401

About 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide

9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide (PubChem CID 11981401) has the molecular formula C78H89GdI2N7O12 and a molecular weight of 1727.66 g/mol. Its IUPAC name is 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide.

Molecular Properties

• Compound Name: 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide
• PubChem CID: 11981401
• Molecular Formula: C78H89GdI2N7O12
• Molecular Weight: 1727.66 g/mol
• Exact Mass: 1727.39
• IUPAC Name: 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide
• SMILES: CC(=O)[O-].CC(=O)[O-].CCC1=C(CC)c2cc3[nH]c(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc4nc(cc1n2)C(CCC[n+]1c2ccccc2cc2ccccc21)=C4C)c(C)c3CCC[n+]1c2ccccc2cc2ccccc21.[Gd+2].[I-].[I-]
• InChI: InChI=1S/C74H83N7O8.2C2H4O2.Gd.2HI/c1-7-57-58(8-2)62-46-64-60(24-18-30-81-71-27-15-11-21-55(71)44-56-22-12-16-28-72(56)81)52(4)68(79-64)50-76-66-48-74(89-42-40-87-38-36-85-34-32-83-6)73(88-41-39-86-37-35-84-33-31-82-5)47-65(66)75-49-67-51(3)59(63(78-67)45-61(57)77-62)23-17-29-80-69-25-13-9-19-53(69)43-54-20-10-14-26-70(54)80;2*1-2(3)4;;;/h9-16,19-22,25-28,43-50,78H,7-8,17-18,23-24,29-42H2,1-6H3;2*1H3,(H,3,4);;2*1H/q+2;;;+2;;/p-4/b61-45-,62-46-,63-45-,64-46-,67-49-,68-50-,75-49+,75-65+,76-50+,76-66+
• InChIKey: XVRYRFHFAZKTHF-JAQAXRRLSA-J
• XLogP: 5.25
• TPSA: 229.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 30
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1727.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide?

The IUPAC name of 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide (CID 11981401) is 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide.

What is the SMILES notation for 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide?

The canonical SMILES for 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide is CC(=O)[O-].CC(=O)[O-].CCC1=C(CC)c2cc3[nH]c(cnc4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)cc4ncc4nc(cc1n2)C(CCC[n+]1c2ccccc2cc2ccccc21)=C4C)c(C)c3CCC[n+]1c2ccccc2cc2ccccc21.[Gd+2].[I-].[I-].

What is the InChIKey of 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide?

The InChIKey is XVRYRFHFAZKTHF-JAQAXRRLSA-J. The full InChI is InChI=1S/C74H83N7O8.2C2H4O2.Gd.2HI/c1-7-57-58(8-2)62-46-64-60(24-18-30-81-71-27-15-11-21-55(71)44-56-22-12-16-28-72(56)81)52(4)68(79-64)50-76-66-48-74(89-42-40-87-38-36-85-34-32-83-6)73(88-41-39-86-37-35-84-33-31-82-5)47-65(66)75-49-67-51(3)59(63(78-67)45-61(57)77-62)23-17-29-80-69-25-13-9-19-53(69)43-54-20-10-14-26-70(54)80;2*1-2(3)4;;;/h9-16,19-22,25-28,43-50,78H,7-8,17-18,23-24,29-42H2,1-6H3;2*1H3,(H,3,4);;2*1H/q+2;;;+2;;/p-4/b61-45-,62-46-,63-45-,64-46-,67-49-,68-50-,75-49+,75-65+,76-50+,76-66+;;;;;.

What are the key properties of 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide?

9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide has a molecular weight of 1727.66 g/mol, XLogP of 5.25, 30 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide is sourced from PubChem (CID 11981401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).