2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel

C36H38N14NiO4 — CID 58773894

IUPAC2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel
SMILESCCCCn1c(N=Nc2ccc(N(C)C)cc2C(=O)O)nc(C#N)c1C#N.[C-]#[N+]c1nc(/N=N/c2ccc(N(C)C)cc2C(=O)O)n(CCCC)c1[N+]#[C-].[Ni]
InChIInChI=1S/2C18H19N7O2.Ni/c1-6-7-10-25-16(20-3)15(19-2)21-18(25)23-22-14-9-8-12(24(4)5)11-13(14)17(26)27;1-4-5-8-25-16(11-20)15(10-19)21-18(25)23-22-14-7-6-12(24(2)3)9-13(14)17(26)27;/h8-9,11H,6-7,10H2,1,4-5H3,(H,26,27);6-7,9H,4-5,8H2,1-3H3,(H,26,27);/b23-22+;;
InChIKeyDAXWWQSFDOSNQW-VPMNAVQSSA-N
MW789.49 g/mol
LogP8.57
Rot. Bonds14

About 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel

2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel (PubChem CID 58773894) has the molecular formula C36H38N14NiO4 and a molecular weight of 789.49 g/mol. Its IUPAC name is 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel.

Molecular Properties

Compound Name2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel
PubChem CID58773894
Molecular FormulaC36H38N14NiO4
Molecular Weight789.49 g/mol
Exact Mass788.26
IUPAC Name2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel
SMILESCCCCn1c(N=Nc2ccc(N(C)C)cc2C(=O)O)nc(C#N)c1C#N.[C-]#[N+]c1nc(/N=N/c2ccc(N(C)C)cc2C(=O)O)n(CCCC)c1[N+]#[C-].[Ni]
InChIInChI=1S/2C18H19N7O2.Ni/c1-6-7-10-25-16(20-3)15(19-2)21-18(25)23-22-14-9-8-12(24(4)5)11-13(14)17(26)27;1-4-5-8-25-16(11-20)15(10-19)21-18(25)23-22-14-7-6-12(24(2)3)9-13(14)17(26)27;/h8-9,11H,6-7,10H2,1,4-5H3,(H,26,27);6-7,9H,4-5,8H2,1-3H3,(H,26,27);/b23-22+;;
InChIKeyDAXWWQSFDOSNQW-VPMNAVQSSA-N
XLogP8.57
TPSA222.46 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500789.49
LogP ≤ 58.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dimethylamino)phenyl]acetamide
CID 59270629
N-[5-[bis(butylamino)amino]-2-[[1-(butylamino)-4,5-dicyanoimidazol-2-yl]diazenyl]phenyl]acetamide
CID 138530276
N-[2-[(4,5-diisocyano-1-prop-2-enylimidazol-2-yl)diazenyl]-5-(dipropylamino)phenyl]acetamide
CID 59386405
5-(dimethylamino)-2-[(4-sulfophenyl)diazenyl]benzoic acid
CID 86059603
5-(dimethylamino)-2-(pentanoylamino)benzoic acid
CID 50782826
2-[(5-amino-1-methyl-3-phenylpyrazol-4-yl)diazenyl]-4,5-dicyano-N,N-dimethylimidazole-1-carboxamide
CID 135983793
2-[[2-chloro-4-(dimethylamino)phenyl]diazenyl]benzoic acid
CID 11093530
3-cyano-1-propylpyrazole-4-carboxylic acid
CID 134178834
2-[(E)-2-[8-[(E)-2-(4,5-dicyano-1-hexylimidazol-2-yl)ethenyl]dibenzothiophen-2-yl]ethenyl]-1-hexylimidazole-4,5-dicarbonitrile
CID 42638988
5-butyl-1-[4-(dimethylamino)phenyl]pyrazole-3-carboxylic acid
CID 82361852
5-(dimethylamino)-2-(triazol-2-yl)benzoic acid
CID 118917856
1-(4-butyl-2-phenylimidazo[1,2-a]benzimidazol-1-yl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 3556521

Frequently Asked Questions

What is the IUPAC name of 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel?
The IUPAC name of 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel (CID 58773894) is 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel.
What is the SMILES notation for 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel?
The canonical SMILES for 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel is CCCCn1c(N=Nc2ccc(N(C)C)cc2C(=O)O)nc(C#N)c1C#N.[C-]#[N+]c1nc(/N=N/c2ccc(N(C)C)cc2C(=O)O)n(CCCC)c1[N+]#[C-].[Ni].
What is the InChIKey of 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel?
The InChIKey is DAXWWQSFDOSNQW-VPMNAVQSSA-N. The full InChI is InChI=1S/2C18H19N7O2.Ni/c1-6-7-10-25-16(20-3)15(19-2)21-18(25)23-22-14-9-8-12(24(4)5)11-13(14)17(26)27;1-4-5-8-25-16(11-20)15(10-19)21-18(25)23-22-14-7-6-12(24(2)3)9-13(14)17(26)27;/h8-9,11H,6-7,10H2,1,4-5H3,(H,26,27);6-7,9H,4-5,8H2,1-3H3,(H,26,27);/b23-22+;;.
What are the key properties of 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel?
2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel has a molecular weight of 789.49 g/mol, XLogP of 8.57, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-butyl-4,5-dicyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;2-[(1-butyl-4,5-diisocyanoimidazol-2-yl)diazenyl]-5-(dimethylamino)benzoic acid;nickel is sourced from PubChem (CID 58773894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).