sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)

C54H57BrCuIN9NaO4 — CID 158050319

About sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)

sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) (PubChem CID 158050319) has the molecular formula C54H57BrCuIN9NaO4 and a molecular weight of 1189.45 g/mol. Its IUPAC name is sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine).

Molecular Properties

• Compound Name: sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)
• PubChem CID: 158050319
• Molecular Formula: C54H57BrCuIN9NaO4
• Molecular Weight: 1189.45 g/mol
• Exact Mass: 1187.20
• IUPAC Name: sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)
• SMILES: Brc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.C[O-].Cc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.Cc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.[Cu]I.[Na+]
• InChI: InChI=1S/2C18H19N3O.C17H16BrN3O.CH3O.Cu.HI.Na/c2*1-13-2-3-16-15(10-13)12-20-18(16)14-4-5-19-17(11-14)21-6-8-22-9-7-21;18-14-1-2-15-13(9-14)11-20-17(15)12-3-4-19-16(10-12)21-5-7-22-8-6-21;1-2;;;/h2*2-5,10-11H,6-9,12H2,1H3;1-4,9-10H,5-8,11H2;1H3;;1H;/q;;;-1;+1;;+1/p-1
• InChIKey: FJKBQMRTSISFAL-UHFFFAOYSA-M
• XLogP: 5.05
• TPSA: 136.22 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.45
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)?

The IUPAC name of sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) (CID 158050319) is sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine).

What is the SMILES notation for sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)?

The canonical SMILES for sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) is Brc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.C[O-].Cc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.Cc1ccc2c(c1)CN=C2c1ccnc(N2CCOCC2)c1.[Cu]I.[Na+].

What is the InChIKey of sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)?

The InChIKey is FJKBQMRTSISFAL-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H19N3O.C17H16BrN3O.CH3O.Cu.HI.Na/c2*1-13-2-3-16-15(10-13)12-20-18(16)14-4-5-19-17(11-14)21-6-8-22-9-7-21;18-14-1-2-15-13(9-14)11-20-17(15)12-3-4-19-16(10-12)21-5-7-22-8-6-21;1-2;;;/h2*2-5,10-11H,6-9,12H2,1H3;1-4,9-10H,5-8,11H2;1H3;;1H;/q;;;-1;+1;;+1/p-1.

What are the key properties of sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine)?

sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) has a molecular weight of 1189.45 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;4-[4-(5-bromo-3H-isoindol-1-yl)-2-pyridinyl]morpholine;iodocopper;methanolate;bis(4-[4-(5-methyl-3H-isoindol-1-yl)-2-pyridinyl]morpholine) is sourced from PubChem (CID 158050319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).