N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate

C29H38FeN7O5 — CID 139133181

IUPACN-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate
SMILESCO.CO.CO.C[O-].C[O-].[Fe+3].c1ccc2[n-]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C24H20N7.3CH4O.2CH3O.Fe/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;5*1-2;/h1-12H,13-15H2,(H2-,25,26,27,28,29,30);3*2H,1H3;2*1H3;/q-1;;;;2*-1;+3
InChIKeyILUHWOMCQFDOFX-UHFFFAOYSA-N
MW620.51 g/mol
LogP0.92
Rot. Bonds6

About N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate

N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate (PubChem CID 139133181) has the molecular formula C29H38FeN7O5 and a molecular weight of 620.51 g/mol. Its IUPAC name is N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate.

Molecular Properties

Compound NameN-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate
PubChem CID139133181
Molecular FormulaC29H38FeN7O5
Molecular Weight620.51 g/mol
Exact Mass620.23
IUPAC NameN-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate
SMILESCO.CO.CO.C[O-].C[O-].[Fe+3].c1ccc2[n-]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1
InChIInChI=1S/C24H20N7.3CH4O.2CH3O.Fe/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;5*1-2;/h1-12H,13-15H2,(H2-,25,26,27,28,29,30);3*2H,1H3;2*1H3;/q-1;;;;2*-1;+3
InChIKeyILUHWOMCQFDOFX-UHFFFAOYSA-N
XLogP0.92
TPSA194.40 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.51
LogP ≤ 50.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Tris(2-benzimidazolylmethyl)amine
CID 623893
1-(1H-benzimidazol-2-ylmethyl)-3-prop-1-en-2-ylbenzimidazol-2-one
CID 9944302
1,3-bis(1H-benzimidazol-2-ylmethyl)urea
CID 71727536
1-Benzimidazolyl-2-(N-hydroxyethyl)benzimidazolylethylene, (E)-
CID 5951053
4,7-Bis(benzimidazole-2-yl-methyl)-1,4,7-triazacyclo-nonane
CID 11372706
[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1H-benzimidazol-2-yl)methanimine
CID 136042270
N,N,N',N'-tetrakis(1H-benzimidazol-2-ylmethyl)ethane-1,2-diamine
CID 335358
N',N'-bis(1H-benzimidazol-2-yl)-N,N-dimethylpropane-1,3-diamine
CID 71723589
1,3-Bis(bis((1H-benzo[d]imidazol-2-yl)methyl)amino)propan-2-ol
CID 353652
N,N-bis(1H-benzimidazol-2-ylmethyl)-4-fluoroaniline
CID 1288878
Benzimidazole, 2,2'-(N-methyliminodimethylene)bis-, dihydrochloride
CID 59459
N-(1H-benzimidazol-2-yl)-1-propylbenzimidazol-2-amine
CID 44437521

Frequently Asked Questions

What is the IUPAC name of N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate?
The IUPAC name of N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate (CID 139133181) is N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate.
What is the SMILES notation for N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate?
The canonical SMILES for N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate is CO.CO.CO.C[O-].C[O-].[Fe+3].c1ccc2[n-]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1.
What is the InChIKey of N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate?
The InChIKey is ILUHWOMCQFDOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N7.3CH4O.2CH3O.Fe/c1-2-8-17-16(7-1)25-22(26-17)13-31(14-23-27-18-9-3-4-10-19(18)28-23)15-24-29-20-11-5-6-12-21(20)30-24;5*1-2;/h1-12H,13-15H2,(H2-,25,26,27,28,29,30);3*2H,1H3;2*1H3;/q-1;;;;2*-1;+3.
What are the key properties of N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate?
N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate has a molecular weight of 620.51 g/mol, XLogP of 0.92, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzimidazol-1-id-2-ylmethyl)-1-(1H-benzimidazol-2-yl)-N-(1H-benzimidazol-2-ylmethyl)methanamine;iron(3+);methanol;methanolate is sourced from PubChem (CID 139133181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).