2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)

C61H88N2O8Pd — CID 173148872

About 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)

2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+) (PubChem CID 173148872) has the molecular formula C61H88N2O8Pd and a molecular weight of 1083.80 g/mol. Its IUPAC name is 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+).

Molecular Properties

• Compound Name: 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)
• PubChem CID: 173148872
• Molecular Formula: C61H88N2O8Pd
• Molecular Weight: 1083.80 g/mol
• Exact Mass: 1082.56
• IUPAC Name: 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)
• SMILES: CCCCC(=N\c1cc(CCC)cc(CCC)c1)/C(C)=N/c1cc(CCC)cc(CCC)c1.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCC.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCC.[Pd+2]
• InChI: InChI=1S/C31H46N2.2C15H22O4.Pd/c1-7-12-17-31(33-30-22-27(15-10-4)19-28(23-30)16-11-5)24(6)32-29-20-25(13-8-2)18-26(21-29)14-9-3;2*1-3-5-6-8-10-9-12(16)14(17)13(15(18)19)11(10)7-4-2;/h18-23H,7-17H2,1-6H3;2*9,16-17H,3-8H2,1-2H3,(H,18,19);/q;;;+2/p-2/b32-24+,33-31+
• InChIKey: LKTUIIWSDMQVTJ-JCPSONDISA-L
• XLogP: 15.25
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1083.80
LogP ≤ 5	15.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)?

The IUPAC name of 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+) (CID 173148872) is 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+).

What is the SMILES notation for 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)?

The canonical SMILES for 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+) is CCCCC(=N\c1cc(CCC)cc(CCC)c1)/C(C)=N/c1cc(CCC)cc(CCC)c1.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCC.CCCCCc1cc(O)c([O-])c(C(=O)O)c1CCC.[Pd+2].

What is the InChIKey of 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)?

The InChIKey is LKTUIIWSDMQVTJ-JCPSONDISA-L. The full InChI is InChI=1S/C31H46N2.2C15H22O4.Pd/c1-7-12-17-31(33-30-22-27(15-10-4)19-28(23-30)16-11-5)24(6)32-29-20-25(13-8-2)18-26(21-29)14-9-3;2*1-3-5-6-8-10-9-12(16)14(17)13(15(18)19)11(10)7-4-2;/h18-23H,7-17H2,1-6H3;2*9,16-17H,3-8H2,1-2H3,(H,18,19);/q;;;+2/p-2/b32-24+,33-31+;;;.

What are the key properties of 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+)?

2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+) has a molecular weight of 1083.80 g/mol, XLogP of 15.25, 28 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,3-N-bis(3,5-dipropylphenyl)heptane-2,3-diimine;bis(2-carboxy-6-hydroxy-4-pentyl-3-propylphenolate);palladium(2+) is sourced from PubChem (CID 173148872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).