5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)

C58H82N2NiO8 — CID 173149064

About 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)

5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+) (PubChem CID 173149064) has the molecular formula C58H82N2NiO8 and a molecular weight of 993.99 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+).

Molecular Properties

• Compound Name: 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)
• PubChem CID: 173149064
• Molecular Formula: C58H82N2NiO8
• Molecular Weight: 993.99 g/mol
• Exact Mass: 992.54
• IUPAC Name: 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)
• SMILES: CCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCC)=N/c1ccc(CC)c(CC)c1.CCCCCc1c(CC)cc(O)c([O-])c1C(=O)O.CCCCCc1c(CC)cc(O)c([O-])c1C(=O)O.[Ni+2]
• InChI: InChI=1S/C30H44N2.2C14H20O4.Ni/c1-7-13-15-29(31-27-19-17-23(9-3)25(11-5)21-27)30(16-14-8-2)32-28-20-18-24(10-4)26(12-6)22-28;2*1-3-5-6-7-10-9(4-2)8-11(15)13(16)12(10)14(17)18;/h17-22H,7-16H2,1-6H3;2*8,15-16H,3-7H2,1-2H3,(H,17,18);/q;;;+2/p-2/b31-29+,32-30+
• InChIKey: RAQYACFCECBRGG-NFSZIFMVSA-L
• XLogP: 14.08
• TPSA: 185.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.99
LogP ≤ 5	14.08
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 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)?

The IUPAC name of 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+) (CID 173149064) is 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+).

What is the SMILES notation for 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)?

The canonical SMILES for 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+) is CCCCC(=N\c1ccc(CC)c(CC)c1)/C(CCCC)=N/c1ccc(CC)c(CC)c1.CCCCCc1c(CC)cc(O)c([O-])c1C(=O)O.CCCCCc1c(CC)cc(O)c([O-])c1C(=O)O.[Ni+2].

What is the InChIKey of 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)?

The InChIKey is RAQYACFCECBRGG-NFSZIFMVSA-L. The full InChI is InChI=1S/C30H44N2.2C14H20O4.Ni/c1-7-13-15-29(31-27-19-17-23(9-3)25(11-5)21-27)30(16-14-8-2)32-28-20-18-24(10-4)26(12-6)22-28;2*1-3-5-6-7-10-9(4-2)8-11(15)13(16)12(10)14(17)18;/h17-22H,7-16H2,1-6H3;2*8,15-16H,3-7H2,1-2H3,(H,17,18);/q;;;+2/p-2/b31-29+,32-30+;;;.

What are the key properties of 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+)?

5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+) has a molecular weight of 993.99 g/mol, XLogP of 14.08, 25 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,6-N-bis(3,4-diethylphenyl)decane-5,6-diimine;bis(2-carboxy-4-ethyl-6-hydroxy-3-pentylphenolate);nickel(2+) is sourced from PubChem (CID 173149064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).