2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride

C24H23ClN8 — CID 44531711

IUPAC2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2nc(-c3cc(C)c(-c4nc5ccc(/C(N)=N/[H])cc5[nH]4)cc3C)[nH]c2c1
InChIInChI=1S/C24H22N8.ClH/c1-11-7-16(24-30-18-6-4-14(22(27)28)10-20(18)32-24)12(2)8-15(11)23-29-17-5-3-13(21(25)26)9-19(17)31-23;/h3-10H,1-2H3,(H3,25,26)(H3,27,28)(H,29,31)(H,30,32);1H
InChIKeyDFBLXUGJAHEYPT-UHFFFAOYSA-N
MW458.96 g/mol
LogP4.38
Rot. Bonds4

About 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride

2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride (PubChem CID 44531711) has the molecular formula C24H23ClN8 and a molecular weight of 458.96 g/mol. Its IUPAC name is 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride
PubChem CID44531711
Molecular FormulaC24H23ClN8
Molecular Weight458.96 g/mol
Exact Mass458.17
IUPAC Name2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2nc(-c3cc(C)c(-c4nc5ccc(/C(N)=N/[H])cc5[nH]4)cc3C)[nH]c2c1
InChIInChI=1S/C24H22N8.ClH/c1-11-7-16(24-30-18-6-4-14(22(27)28)10-20(18)32-24)12(2)8-15(11)23-29-17-5-3-13(21(25)26)9-19(17)31-23;/h3-10H,1-2H3,(H3,25,26)(H3,27,28)(H,29,31)(H,30,32);1H
InChIKeyDFBLXUGJAHEYPT-UHFFFAOYSA-N
XLogP4.38
TPSA157.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.96
LogP ≤ 54.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride?
The IUPAC name of 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride (CID 44531711) is 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride.
What is the SMILES notation for 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride?
The canonical SMILES for 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc2nc(-c3cc(C)c(-c4nc5ccc(/C(N)=N/[H])cc5[nH]4)cc3C)[nH]c2c1.
What is the InChIKey of 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride?
The InChIKey is DFBLXUGJAHEYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8.ClH/c1-11-7-16(24-30-18-6-4-14(22(27)28)10-20(18)32-24)12(2)8-15(11)23-29-17-5-3-13(21(25)26)9-19(17)31-23;/h3-10H,1-2H3,(H3,25,26)(H3,27,28)(H,29,31)(H,30,32);1H.
What are the key properties of 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride?
2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride has a molecular weight of 458.96 g/mol, XLogP of 4.38, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-carbamimidoyl-1H-benzimidazol-2-yl)-2,5-dimethylphenyl]-3H-benzimidazole-5-carboximidamide;hydrochloride is sourced from PubChem (CID 44531711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).