2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride

C33H32Cl2N14O2 — CID 155559041

IUPAC2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(CCCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1
InChIInChI=1S/C33H30N14O2.2ClH/c34-30(35)18-4-8-24-26(12-18)40-32(38-24)28-10-6-22(48-28)16-46-14-20(42-44-46)2-1-3-21-15-47(45-43-21)17-23-7-11-29(49-23)33-39-25-9-5-19(31(36)37)13-27(25)41-33;;/h4-15H,1-3,16-17H2,(H3,34,35)(H3,36,37)(H,38,40)(H,39,41);2*1H
InChIKeyCAJYKSITTUDWJB-UHFFFAOYSA-N
MW727.62 g/mol
LogP4.83
Rot. Bonds12

About 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride

2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (PubChem CID 155559041) has the molecular formula C33H32Cl2N14O2 and a molecular weight of 727.62 g/mol. Its IUPAC name is 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
PubChem CID155559041
Molecular FormulaC33H32Cl2N14O2
Molecular Weight727.62 g/mol
Exact Mass726.22
IUPAC Name2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(CCCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1
InChIInChI=1S/C33H30N14O2.2ClH/c34-30(35)18-4-8-24-26(12-18)40-32(38-24)28-10-6-22(48-28)16-46-14-20(42-44-46)2-1-3-21-15-47(45-43-21)17-23-7-11-29(49-23)33-39-25-9-5-19(31(36)37)13-27(25)41-33;;/h4-15H,1-3,16-17H2,(H3,34,35)(H3,36,37)(H,38,40)(H,39,41);2*1H
InChIKeyCAJYKSITTUDWJB-UHFFFAOYSA-N
XLogP4.83
TPSA244.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500727.62
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The IUPAC name of 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (CID 155559041) is 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(CCCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/[H])cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1.
What is the InChIKey of 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The InChIKey is CAJYKSITTUDWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N14O2.2ClH/c34-30(35)18-4-8-24-26(12-18)40-32(38-24)28-10-6-22(48-28)16-46-14-20(42-44-46)2-1-3-21-15-47(45-43-21)17-23-7-11-29(49-23)33-39-25-9-5-19(31(36)37)13-27(25)41-33;;/h4-15H,1-3,16-17H2,(H3,34,35)(H3,36,37)(H,38,40)(H,39,41);2*1H.
What are the key properties of 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride has a molecular weight of 727.62 g/mol, XLogP of 4.83, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[3-[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 155559041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).