N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride

C38H42Cl2N14O3 — CID 155535455

About N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride

N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (PubChem CID 155535455) has the molecular formula C38H42Cl2N14O3 and a molecular weight of 813.76 g/mol. Its IUPAC name is N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.

Molecular Properties

• Compound Name: N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
• PubChem CID: 155535455
• Molecular Formula: C38H42Cl2N14O3
• Molecular Weight: 813.76 g/mol
• Exact Mass: 812.29
• IUPAC Name: N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
• SMILES: CC(C)/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/C(C)C)cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1.Cl.Cl
• InChI: InChI=1S/C38H40N14O3.2ClH/c1-21(2)41-35(39)23-5-9-29-31(13-23)45-37(43-29)33-11-7-27(54-33)17-51-15-25(47-49-51)19-53-20-26-16-52(50-48-26)18-28-8-12-34(55-28)38-44-30-10-6-24(14-32(30)46-38)36(40)42-22(3)4;;/h5-16,21-22H,17-20H2,1-4H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46);2*1H
• InChIKey: VDDWFDOZASDFTI-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 231.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	813.76
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?

The IUPAC name of N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (CID 155535455) is N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.

What is the SMILES notation for N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?

The canonical SMILES for N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is CC(C)/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/C(C)C)cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1.Cl.Cl.

What is the InChIKey of N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?

The InChIKey is VDDWFDOZASDFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N14O3.2ClH/c1-21(2)41-35(39)23-5-9-29-31(13-23)45-37(43-29)33-11-7-27(54-33)17-51-15-25(47-49-51)19-53-20-26-16-52(50-48-26)18-28-8-12-34(55-28)38-44-30-10-6-24(14-32(30)46-38)36(40)42-22(3)4;;/h5-16,21-22H,17-20H2,1-4H3,(H2,39,41)(H2,40,42)(H,43,45)(H,44,46);2*1H.

What are the key properties of N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?

N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride has a molecular weight of 813.76 g/mol, XLogP of 6.03, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-propan-2-yl-2-[5-[[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxymethyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 155535455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).