2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride

C16H16Cl2N6 — CID 153286784

IUPAC2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H14N6.2ClH/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14;;/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22);2*1H
InChIKeyXHTBOWJLAJGFNW-UHFFFAOYSA-N
MW363.25 g/mol
LogP3.16
Rot. Bonds3

About 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride

2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride (PubChem CID 153286784) has the molecular formula C16H16Cl2N6 and a molecular weight of 363.25 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
PubChem CID153286784
Molecular FormulaC16H16Cl2N6
Molecular Weight363.25 g/mol
Exact Mass362.08
IUPAC Name2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1
InChIInChI=1S/C16H14N6.2ClH/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14;;/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22);2*1H
InChIKeyXHTBOWJLAJGFNW-UHFFFAOYSA-N
XLogP3.16
TPSA107.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-methyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54496754
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 10991007
2-[(6-pyrazol-1-yl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 70080992
2-[(4-amino-6-fluoro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54359596
2-[(4-nitro-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboximidamide
CID 54377706
2-[(E)-2-(6-carbamimidoyl-1H-benzimidazol-2-yl)ethenyl]-3H-benzimidazole-5-carboximidamide;tetrahydrochloride
CID 6918212
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3-methylbenzimidazole-5-carboximidamide
CID 143149128
2-[[6-(2-amino-2,4-dihydroimidazol-3-yl)-1H-benzimidazol-2-yl]methyl]-3H-benzimidazole-5-carboximidamide
CID 54345738
2-[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)selenophen-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 146014497
[amino-[2-[[6-[amino(azaniumylidene)methyl]-1H-benzimidazol-2-yl]methyl]-3H-benzimidazol-5-yl]methylidene]azanium
CID 2386
2-(4-phenylphenyl)-3H-benzimidazole-5-carboximidamide
CID 15435186

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride (CID 153286784) is 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2nc(Cc3nc4ccccc4[nH]3)[nH]c2c1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The InChIKey is XHTBOWJLAJGFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6.2ClH/c17-16(18)9-5-6-12-13(7-9)22-15(21-12)8-14-19-10-3-1-2-4-11(10)20-14;;/h1-7H,8H2,(H3,17,18)(H,19,20)(H,21,22);2*1H.
What are the key properties of 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride?
2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride has a molecular weight of 363.25 g/mol, XLogP of 3.16, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethyl)-3H-benzimidazole-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 153286784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).