5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)

C61H88N2NiO8 — CID 173149079

About 5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)

5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+) (PubChem CID 173149079) has the molecular formula C61H88N2NiO8 and a molecular weight of 1036.07 g/mol. Its IUPAC name is 5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+).

Molecular Properties

• Compound Name: 5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)
• PubChem CID: 173149079
• Molecular Formula: C61H88N2NiO8
• Molecular Weight: 1036.07 g/mol
• Exact Mass: 1034.59
• IUPAC Name: 5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)
• SMILES: CCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.CCCc1cc(O)c([O-])c(C(=O)O)c1C.CCCc1cc(O)c([O-])c(C(=O)O)c1C.[Ni+2]
• InChI: InChI=1S/C39H62N2.2C11H14O4.Ni/c1-7-13-15-16-17-18-19-25-39(41-37-29-27-33(21-10-4)35(31-37)23-12-6)38(24-14-8-2)40-36-28-26-32(20-9-3)34(30-36)22-11-5;2*1-3-4-7-5-8(12)10(13)9(6(7)2)11(14)15;/h26-31H,7-25H2,1-6H3;2*5,12-13H,3-4H2,1-2H3,(H,14,15);/q;;;+2/p-2/b40-38+,41-39+
• InChIKey: XMYNWWKZLVRZSX-WXMKCTNMSA-L
• XLogP: 15.52
• 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	1036.07
LogP ≤ 5	15.52
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-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+)?

The IUPAC name of 5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+) (CID 173149079) is 5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+).

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

The canonical SMILES for 5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+) is CCCCCCCCCC(=N\c1ccc(CCC)c(CCC)c1)/C(CCCC)=N/c1ccc(CCC)c(CCC)c1.CCCc1cc(O)c([O-])c(C(=O)O)c1C.CCCc1cc(O)c([O-])c(C(=O)O)c1C.[Ni+2].

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

The InChIKey is XMYNWWKZLVRZSX-WXMKCTNMSA-L. The full InChI is InChI=1S/C39H62N2.2C11H14O4.Ni/c1-7-13-15-16-17-18-19-25-39(41-37-29-27-33(21-10-4)35(31-37)23-12-6)38(24-14-8-2)40-36-28-26-32(20-9-3)34(30-36)22-11-5;2*1-3-4-7-5-8(12)10(13)9(6(7)2)11(14)15;/h26-31H,7-25H2,1-6H3;2*5,12-13H,3-4H2,1-2H3,(H,14,15);/q;;;+2/p-2/b40-38+,41-39+;;;.

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

5-N,6-N-bis(3,4-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+) has a molecular weight of 1036.07 g/mol, XLogP of 15.52, 28 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-dipropylphenyl)pentadecane-5,6-diimine;bis(2-carboxy-6-hydroxy-3-methyl-4-propylphenolate);nickel(2+) is sourced from PubChem (CID 173149079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).