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

C38H34Cl2N14O4 — CID 155566870

IUPAC2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COc5ccc(OCc6cn(Cc7ccc(-c8nc9ccc(/C(N)=N/[H])cc9[nH]8)o7)nn6)cc5)nn4)o3)[nH]c2c1
InChIInChI=1S/C38H32N14O4.2ClH/c39-35(40)21-1-9-29-31(13-21)45-37(43-29)33-11-7-27(55-33)17-51-15-23(47-49-51)19-53-25-3-5-26(6-4-25)54-20-24-16-52(50-48-24)18-28-8-12-34(56-28)38-44-30-10-2-22(36(41)42)14-32(30)46-38;;/h1-16H,17-20H2,(H3,39,40)(H3,41,42)(H,43,45)(H,44,46);2*1H
InChIKeyWIUJPZHQMFIIKC-UHFFFAOYSA-N
MW821.69 g/mol
LogP5.81
Rot. Bonds14

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

2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (PubChem CID 155566870) has the molecular formula C38H34Cl2N14O4 and a molecular weight of 821.69 g/mol. Its IUPAC name is 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
PubChem CID155566870
Molecular FormulaC38H34Cl2N14O4
Molecular Weight821.69 g/mol
Exact Mass820.23
IUPAC Name2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COc5ccc(OCc6cn(Cc7ccc(-c8nc9ccc(/C(N)=N/[H])cc9[nH]8)o7)nn6)cc5)nn4)o3)[nH]c2c1
InChIInChI=1S/C38H32N14O4.2ClH/c39-35(40)21-1-9-29-31(13-21)45-37(43-29)33-11-7-27(55-33)17-51-15-23(47-49-51)19-53-25-3-5-26(6-4-25)54-20-24-16-52(50-48-24)18-28-8-12-34(56-28)38-44-30-10-2-22(36(41)42)14-32(30)46-38;;/h1-16H,17-20H2,(H3,39,40)(H3,41,42)(H,43,45)(H,44,46);2*1H
InChIKeyWIUJPZHQMFIIKC-UHFFFAOYSA-N
XLogP5.81
TPSA263.26 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.69
LogP ≤ 55.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]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-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The IUPAC name of 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride (CID 155566870) is 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride.
What is the SMILES notation for 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The canonical SMILES for 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COc5ccc(OCc6cn(Cc7ccc(-c8nc9ccc(/C(N)=N/[H])cc9[nH]8)o7)nn6)cc5)nn4)o3)[nH]c2c1.
What is the InChIKey of 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
The InChIKey is WIUJPZHQMFIIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N14O4.2ClH/c39-35(40)21-1-9-29-31(13-21)45-37(43-29)33-11-7-27(55-33)17-51-15-23(47-49-51)19-53-25-3-5-26(6-4-25)54-20-24-16-52(50-48-24)18-28-8-12-34(56-28)38-44-30-10-2-22(36(41)42)14-32(30)46-38;;/h1-16H,17-20H2,(H3,39,40)(H3,41,42)(H,43,45)(H,44,46);2*1H.
What are the key properties of 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride?
2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride has a molecular weight of 821.69 g/mol, XLogP of 5.81, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride is sourced from PubChem (CID 155566870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).