acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide

C60H50N14O4 — CID 158210674

About acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide

acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide (PubChem CID 158210674) has the molecular formula C60H50N14O4 and a molecular weight of 1031.15 g/mol. Its IUPAC name is acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide
• PubChem CID: 158210674
• Molecular Formula: C60H50N14O4
• Molecular Weight: 1031.15 g/mol
• Exact Mass: 1030.41
• IUPAC Name: acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(/C(N)=N/[H])cc6)[nH]c5c4)ccc3C2)cc1.[H]/N=C(\NO)c1ccc(C2=Nc3cc(-c4ccc5[nH]c(-c6ccc(/C(=N/[H])NO)cc6)nc5c4)ccc3C2)cc1
• InChI: InChI=1S/C29H23N7O2.C29H23N7.C2H4O2/c30-27(35-37)17-3-1-16(2-4-17)24-15-22-10-9-20(13-25(22)32-24)21-11-12-23-26(14-21)34-29(33-23)19-7-5-18(6-8-19)28(31)36-38;30-27(31)17-3-1-16(2-4-17)24-15-22-10-9-20(13-25(22)34-24)21-11-12-23-26(14-21)36-29(35-23)19-7-5-18(6-8-19)28(32)33;1-2(3)4/h1-14,37-38H,15H2,(H2,30,35)(H2,31,36)(H,33,34);1-14H,15H2,(H3,30,31)(H3,32,33)(H,35,36);1H3,(H,3,4)
• InChIKey: YOBFRHPTXVYCHF-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 331.34 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1031.15
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide (CID 158210674) is acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(C2=Nc3cc(-c4ccc5nc(-c6ccc(/C(N)=N/[H])cc6)[nH]c5c4)ccc3C2)cc1.[H]/N=C(\NO)c1ccc(C2=Nc3cc(-c4ccc5[nH]c(-c6ccc(/C(=N/[H])NO)cc6)nc5c4)ccc3C2)cc1.

What is the InChIKey of acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide?

The InChIKey is YOBFRHPTXVYCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N7O2.C29H23N7.C2H4O2/c30-27(35-37)17-3-1-16(2-4-17)24-15-22-10-9-20(13-25(22)32-24)21-11-12-23-26(14-21)34-29(33-23)19-7-5-18(6-8-19)28(31)36-38;30-27(31)17-3-1-16(2-4-17)24-15-22-10-9-20(13-25(22)34-24)21-11-12-23-26(14-21)36-29(35-23)19-7-5-18(6-8-19)28(32)33;1-2(3)4/h1-14,37-38H,15H2,(H2,30,35)(H2,31,36)(H,33,34);1-14H,15H2,(H3,30,31)(H3,32,33)(H,35,36);1H3,(H,3,4).

What are the key properties of acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide?

acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide has a molecular weight of 1031.15 g/mol, XLogP of 10.41, 10 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[6-[2-(4-carbamimidoylphenyl)-3H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide;N-hydroxy-4-[6-[2-[4-(N-hydroxycarbamimidoyl)phenyl]-1H-benzimidazol-5-yl]-3H-indol-2-yl]benzenecarboximidamide is sourced from PubChem (CID 158210674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).