2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride

C48H60Cl2N8O6S2 — CID 86633577

About 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride

2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride (PubChem CID 86633577) has the molecular formula C48H60Cl2N8O6S2 and a molecular weight of 980.10 g/mol. Its IUPAC name is 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride.

Molecular Properties

• Compound Name: 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride
• PubChem CID: 86633577
• Molecular Formula: C48H60Cl2N8O6S2
• Molecular Weight: 980.10 g/mol
• Exact Mass: 978.35
• IUPAC Name: 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride
• SMILES: C[n+]1c(C=Cc2ccc(N(CCO)CCO)cc2)n(CC(=O)NCCSSCCNC(=O)Cn2c(C=Cc3ccc(N(CCO)CCO)cc3)[n+](C)c3ccccc32)c2ccccc21.[Cl-].[Cl-]
• InChI: InChI=1S/C48H58N8O6S2.2ClH/c1-51-41-7-3-5-9-43(41)55(47(51)21-15-37-11-17-39(18-12-37)53(25-29-57)26-30-58)35-45(61)49-23-33-63-64-34-24-50-46(62)36-56-44-10-6-4-8-42(44)52(2)48(56)22-16-38-13-19-40(20-14-38)54(27-31-59)28-32-60;;/h3-22,57-60H,23-36H2,1-2H3;2*1H
• InChIKey: GRFJLRVLMKCWJO-UHFFFAOYSA-N
• XLogP: -2.51
• TPSA: 163.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	980.10
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride?

The IUPAC name of 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride (CID 86633577) is 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride.

What is the SMILES notation for 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride?

The canonical SMILES for 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride is C[n+]1c(C=Cc2ccc(N(CCO)CCO)cc2)n(CC(=O)NCCSSCCNC(=O)Cn2c(C=Cc3ccc(N(CCO)CCO)cc3)[n+](C)c3ccccc32)c2ccccc21.[Cl-].[Cl-].

What is the InChIKey of 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride?

The InChIKey is GRFJLRVLMKCWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N8O6S2.2ClH/c1-51-41-7-3-5-9-43(41)55(47(51)21-15-37-11-17-39(18-12-37)53(25-29-57)26-30-58)35-45(61)49-23-33-63-64-34-24-50-46(62)36-56-44-10-6-4-8-42(44)52(2)48(56)22-16-38-13-19-40(20-14-38)54(27-31-59)28-32-60;;/h3-22,57-60H,23-36H2,1-2H3;2*1H.

What are the key properties of 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride?

2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride has a molecular weight of 980.10 g/mol, XLogP of -2.51, 25 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]-N-[2-[2-[[2-[2-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-3-methylbenzimidazol-3-ium-1-yl]acetyl]amino]ethyldisulfanyl]ethyl]acetamide dichloride is sourced from PubChem (CID 86633577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).