N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide

C9H11N4+ — CID 154473891

IUPACN'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide
SMILESC[n+]1c(N=CN)[nH]c2ccccc21
InChIInChI=1S/C9H10N4/c1-13-8-5-3-2-4-7(8)12-9(13)11-6-10/h2-6H,1H3,(H2,10,11,12)/p+1
InChIKeyJCDZUEGDZNTVAO-UHFFFAOYSA-O
MW175.21 g/mol
LogP0.61
Rot. Bonds1

About N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide

N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide (PubChem CID 154473891) has the molecular formula C9H11N4+ and a molecular weight of 175.21 g/mol. Its IUPAC name is N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide.

Molecular Properties

Compound NameN'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide
PubChem CID154473891
Molecular FormulaC9H11N4+
Molecular Weight175.21 g/mol
Exact Mass175.10
IUPAC NameN'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide
SMILESC[n+]1c(N=CN)[nH]c2ccccc21
InChIInChI=1S/C9H10N4/c1-13-8-5-3-2-4-7(8)12-9(13)11-6-10/h2-6H,1H3,(H2,10,11,12)/p+1
InChIKeyJCDZUEGDZNTVAO-UHFFFAOYSA-O
XLogP0.61
TPSA58.05 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-hydroxyimino-2-(3-methyl-1H-benzimidazol-3-ium-2-yl)acetonitrile
CID 135909066
methyl-(3-methyl-1H-benzimidazol-3-ium-2-yl)phosphinic acid
CID 2322704
5-methyl-10H-indolo[3,2-b]quinolin-5-ium-11-amine
CID 67597321
2-(3-bromophenyl)-3-methyl-1H-benzimidazol-3-ium
CID 4747151
N-[2,3-dimethyl-3-(3-methyl-1H-benzimidazol-3-ium-2-yl)butan-2-yl]-N,2,3,3-tetramethylbutan-2-amine;ethane
CID 91248582
5,11-dimethyl-10H-indolo[3,2-b]quinolin-5-ium iodide
CID 71681954
2-ethyl-3-(2-methylpropyl)-1H-benzimidazol-3-ium
CID 4746489
(E)-1-(3-methyl-1H-benzimidazol-3-ium-2-yl)-N-[1-(2-piperidin-1-ium-1-ylethyl)benzimidazol-2-yl]methanimine
CID 135847369
3-methyl-2-[5-(3-methyl-1,2-dihydrobenzimidazol-2-yl)furan-2-yl]-1H-benzimidazol-3-ium
CID 59814073
3-iodo-1H-benzimidazol-3-ium-2-ol
CID 148973640
[3-(2-methylpropyl)-1H-benzimidazol-3-ium-2-yl]methanol
CID 4066513
2-ethyl-3-prop-2-enyl-1H-benzimidazol-3-ium
CID 3606366

Frequently Asked Questions

What is the IUPAC name of N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide?
The IUPAC name of N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide (CID 154473891) is N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide.
What is the SMILES notation for N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide?
The canonical SMILES for N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide is C[n+]1c(N=CN)[nH]c2ccccc21.
What is the InChIKey of N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide?
The InChIKey is JCDZUEGDZNTVAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H10N4/c1-13-8-5-3-2-4-7(8)12-9(13)11-6-10/h2-6H,1H3,(H2,10,11,12)/p+1.
What are the key properties of N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide?
N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide has a molecular weight of 175.21 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methyl-1H-benzimidazol-3-ium-2-yl)methanimidamide is sourced from PubChem (CID 154473891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).