[3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)

C67H114N2Ni — CID 87823319

About [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)

[3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) (PubChem CID 87823319) has the molecular formula C67H114N2Ni and a molecular weight of 1006.36 g/mol. Its IUPAC name is [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane).

Molecular Properties

• Compound Name: [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
• PubChem CID: 87823319
• Molecular Formula: C67H114N2Ni
• Molecular Weight: 1006.36 g/mol
• Exact Mass: 1004.83
• IUPAC Name: [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)
• SMILES: CCC=CCCCc1ccccc1C1=CC(CCCC)=C(c2ccc(CCCC)cc2)[N+]1=[N-].[CH2-]CCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCC.[Ni+2]
• InChI: InChI=1S/C31H40N2.2C18H37.Ni/c1-4-7-10-11-12-17-26-18-13-14-19-29(26)30-24-28(16-9-6-3)31(33(30)32)27-22-20-25(21-23-27)15-8-5-2;2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h7,10,13-14,18-24H,4-6,8-9,11-12,15-17H2,1-3H3;2*1,3-18H2,2H3;/q;2*-1;+2
• InChIKey: WTNSMOSAGWHAMB-UHFFFAOYSA-N
• XLogP: 23.47
• TPSA: 25.31 Ų
• Rotatable Bonds: 43
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.36
LogP ≤ 5	23.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?

The IUPAC name of [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) (CID 87823319) is [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane).

What is the SMILES notation for [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?

The canonical SMILES for [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) is CCC=CCCCc1ccccc1C1=CC(CCCC)=C(c2ccc(CCCC)cc2)[N+]1=[N-].[CH2-]CCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCC.[Ni+2].

What is the InChIKey of [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?

The InChIKey is WTNSMOSAGWHAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2.2C18H37.Ni/c1-4-7-10-11-12-17-26-18-13-14-19-29(26)30-24-28(16-9-6-3)31(33(30)32)27-22-20-25(21-23-27)15-8-5-2;2*1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;/h7,10,13-14,18-24H,4-6,8-9,11-12,15-17H2,1-3H3;2*1,3-18H2,2H3;/q;2*-1;+2.

What are the key properties of [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane)?

[3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) has a molecular weight of 1006.36 g/mol, XLogP of 23.47, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for [3-butyl-2-(4-butylphenyl)-5-(2-hept-4-enylphenyl)pyrrol-1-ium-1-ylidene]azanide;nickel(2+);bis(octadecane) is sourced from PubChem (CID 87823319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).