2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide

C62H69N12O2+ — CID 171393651

About 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide

2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide (PubChem CID 171393651) has the molecular formula C62H69N12O2+ and a molecular weight of 1014.32 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
• PubChem CID: 171393651
• Molecular Formula: C62H69N12O2+
• Molecular Weight: 1014.32 g/mol
• Exact Mass: 1013.57
• IUPAC Name: 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide
• SMILES: CNC(=O)CC1(C)/C(=C/C=C/C=C/C2=[N+](CCCc3cn(CCCCOc4ccc(-c5nc6ccc(-c7nc8ccc(N9CCN(C)CC9)cc8[nH]7)cc6[nH]5)cc4)nn3)c3ccccc3C2(C)C)N(C)c2ccccc21
• InChI: InChI=1S/C62H68N12O2/c1-61(2)48-18-10-13-21-55(48)74(56(61)22-8-7-9-23-57-62(3,41-58(75)63-4)49-19-11-12-20-54(49)71(57)6)33-16-17-45-42-73(69-68-45)32-14-15-38-76-47-28-24-43(25-29-47)59-64-50-30-26-44(39-52(50)66-59)60-65-51-31-27-46(40-53(51)67-60)72-36-34-70(5)35-37-72/h7-13,18-31,39-40,42H,14-17,32-38,41H2,1-6H3,(H2-,63,64,65,66,67,68,69,75)/p+1
• InChIKey: OPMNRRJPJJIOBU-UHFFFAOYSA-O
• XLogP: 10.52
• TPSA: 139.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.32
LogP ≤ 5	10.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?

The IUPAC name of 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide (CID 171393651) is 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide.

What is the SMILES notation for 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?

The canonical SMILES for 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide is CNC(=O)CC1(C)/C(=C/C=C/C=C/C2=[N+](CCCc3cn(CCCCOc4ccc(-c5nc6ccc(-c7nc8ccc(N9CCN(C)CC9)cc8[nH]7)cc6[nH]5)cc4)nn3)c3ccccc3C2(C)C)N(C)c2ccccc21.

What is the InChIKey of 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?

The InChIKey is OPMNRRJPJJIOBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C62H68N12O2/c1-61(2)48-18-10-13-21-55(48)74(56(61)22-8-7-9-23-57-62(3,41-58(75)63-4)49-19-11-12-20-54(49)71(57)6)33-16-17-45-42-73(69-68-45)32-14-15-38-76-47-28-24-43(25-29-47)59-64-50-30-26-44(39-52(50)66-59)60-65-51-31-27-46(40-53(51)67-60)72-36-34-70(5)35-37-72/h7-13,18-31,39-40,42H,14-17,32-38,41H2,1-6H3,(H2-,63,64,65,66,67,68,69,75)/p+1.

What are the key properties of 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide?

2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide has a molecular weight of 1014.32 g/mol, XLogP of 10.52, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[3-[1-[4-[4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butyl]triazol-4-yl]propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-1,3-dimethylindol-3-yl]-N-methylacetamide is sourced from PubChem (CID 171393651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).