benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate

C26H28N12NiO — CID 139065588

IUPACbenzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate
SMILESN#CN=C=[N-].NCc1nc2ccccc2[n-]1.NCc1nc2ccccc2[nH]1.NCc1nc2ccccc2[nH]1.O.[Ni+2]
InChIInChI=1S/2C8H9N3.C8H8N3.C2N3.Ni.H2O/c3*9-5-8-10-6-3-1-2-4-7(6)11-8;3-1-5-2-4;;/h2*1-4H,5,9H2,(H,10,11);1-4H,5,9H2;;;1H2/q;;2*-1;+2;
InChIKeyBMDGQUONJQRZHZ-UHFFFAOYSA-N
MW583.29 g/mol
LogP2.08
Rot. Bonds3

About benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate

benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate (PubChem CID 139065588) has the molecular formula C26H28N12NiO and a molecular weight of 583.29 g/mol. Its IUPAC name is benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate.

Molecular Properties

Compound Namebenzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate
PubChem CID139065588
Molecular FormulaC26H28N12NiO
Molecular Weight583.29 g/mol
Exact Mass582.19
IUPAC Namebenzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate
SMILESN#CN=C=[N-].NCc1nc2ccccc2[n-]1.NCc1nc2ccccc2[nH]1.NCc1nc2ccccc2[nH]1.O.[Ni+2]
InChIInChI=1S/2C8H9N3.C8H8N3.C2N3.Ni.H2O/c3*9-5-8-10-6-3-1-2-4-7(6)11-8;3-1-5-2-4;;/h2*1-4H,5,9H2,(H,10,11);1-4H,5,9H2;;;1H2/q;;2*-1;+2;
InChIKeyBMDGQUONJQRZHZ-UHFFFAOYSA-N
XLogP2.08
TPSA252.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.29
LogP ≤ 52.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Tris(2-benzimidazolylmethyl)amine
CID 623893
1,4-Bis(2-benzimidazolyl)butane
CID 200005
2,2'-(Propane-1,3-diyl)bis(1H-benzimidazole)
CID 242973
4,7-Bis(benzimidazole-2-yl-methyl)-1,4,7-triazacyclo-nonane
CID 11372706
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 335358
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[2-[2-[6-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]ethyl]-3H-benzimidazol-5-yl]-1H-benzimidazole
CID 10077745
1,3-bis(1H-benzimidazol-2-yl)propan-1-amine
CID 2772763
Bis((1H-benzo[d]imidazol-2-yl)methyl)amine
CID 5259992
N,N,N'-tris(benzimidazol-2-ylmethyl)-N'-(2-hydroxyethyl)-ethylenediamine
CID 15802541
N,N'-bis(1h-benzo[d]imidazol-2-ylmethyl)ethane-1,2-diamine
CID 18322607
1,4,7-Tris(benzimidazol-2-ylmethyl)-1,4,7-triazacyclononane
CID 22498095
N,N-bis(1H-benzimidazol-2-ylmethyl)-N-phenylamine
CID 66775276

Frequently Asked Questions

What is the IUPAC name of benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate?
The IUPAC name of benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate (CID 139065588) is benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate.
What is the SMILES notation for benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate?
The canonical SMILES for benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate is N#CN=C=[N-].NCc1nc2ccccc2[n-]1.NCc1nc2ccccc2[nH]1.NCc1nc2ccccc2[nH]1.O.[Ni+2].
What is the InChIKey of benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate?
The InChIKey is BMDGQUONJQRZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H9N3.C8H8N3.C2N3.Ni.H2O/c3*9-5-8-10-6-3-1-2-4-7(6)11-8;3-1-5-2-4;;/h2*1-4H,5,9H2,(H,10,11);1-4H,5,9H2;;;1H2/q;;2*-1;+2;.
What are the key properties of benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate?
benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate has a molecular weight of 583.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-1-id-2-ylmethanamine;bis(1H-benzimidazol-2-ylmethanamine);cyanoiminomethylideneazanide;nickel(2+);hydrate is sourced from PubChem (CID 139065588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).