ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate

C89H88BrN7O12S2+2 — CID 162177809

About ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate

ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate (PubChem CID 162177809) has the molecular formula C89H88BrN7O12S2+2 and a molecular weight of 1591.76 g/mol. Its IUPAC name is ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate.

Molecular Properties

• Compound Name: ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate
• PubChem CID: 162177809
• Molecular Formula: C89H88BrN7O12S2+2
• Molecular Weight: 1591.76 g/mol
• Exact Mass: 1589.51
• IUPAC Name: ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate
• SMILES: C=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/N(CC)c5cc(OCc6ccccc6)ccc5N4CCO)=C3SCC(=O)OCC)n(CC)c3cc(OC)ccc32)cc1.CCN1/C(=C/C2=C(SCC(=O)Oc3ccccc3)/C(=C\c3oc4cc(Br)ccc4[n+]3CCOCCO)C2=O)N(Cc2ccccc2)c2ccc(C)cc21
• InChI: InChI=1S/C47H49N4O6S.C42H39BrN3O6S/c1-6-32-15-17-33(18-16-32)29-51-40-21-19-35(55-5)25-41(40)49(8-3)44(51)28-38-46(54)37(47(38)58-31-45(53)56-9-4)27-43-48(7-2)42-26-36(20-22-39(42)50(43)23-24-52)57-30-34-13-11-10-12-14-34;1-3-44-36-22-28(2)14-16-34(36)46(26-29-10-6-4-7-11-29)38(44)24-32-41(49)33(42(32)53-27-40(48)51-31-12-8-5-9-13-31)25-39-45(18-20-50-21-19-47)35-17-15-30(43)23-37(35)52-39/h6,10-22,25-28,52H,1,7-9,23-24,29-31H2,2-5H3;4-17,22-25,47H,3,18-21,26-27H2,1-2H3/q2*+1
• InChIKey: ZOPULOGNCASWIP-UHFFFAOYSA-N
• XLogP: 15.67
• TPSA: 193.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 31
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1591.76
LogP ≤ 5	15.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate?

The IUPAC name of ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate (CID 162177809) is ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate.

What is the SMILES notation for ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate?

The canonical SMILES for ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate is C=Cc1ccc(C[n+]2c(/C=C3/C(=O)C(/C=C4/N(CC)c5cc(OCc6ccccc6)ccc5N4CCO)=C3SCC(=O)OCC)n(CC)c3cc(OC)ccc32)cc1.CCN1/C(=C/C2=C(SCC(=O)Oc3ccccc3)/C(=C\c3oc4cc(Br)ccc4[n+]3CCOCCO)C2=O)N(Cc2ccccc2)c2ccc(C)cc21.

What is the InChIKey of ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate?

The InChIKey is ZOPULOGNCASWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N4O6S.C42H39BrN3O6S/c1-6-32-15-17-33(18-16-32)29-51-40-21-19-35(55-5)25-41(40)49(8-3)44(51)28-38-46(54)37(47(38)58-31-45(53)56-9-4)27-43-48(7-2)42-26-36(20-22-39(42)50(43)23-24-52)57-30-34-13-11-10-12-14-34;1-3-44-36-22-28(2)14-16-34(36)46(26-29-10-6-4-7-11-29)38(44)24-32-41(49)33(42(32)53-27-40(48)51-31-12-8-5-9-13-31)25-39-45(18-20-50-21-19-47)35-17-15-30(43)23-37(35)52-39/h6,10-22,25-28,52H,1,7-9,23-24,29-31H2,2-5H3;4-17,22-25,47H,3,18-21,26-27H2,1-2H3/q2*+1.

What are the key properties of ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate?

ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate has a molecular weight of 1591.76 g/mol, XLogP of 15.67, 31 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(4Z)-4-[[1-[(4-ethenylphenyl)methyl]-3-ethyl-5-methoxybenzimidazol-1-ium-2-yl]methylidene]-2-[(Z)-[3-ethyl-1-(2-hydroxyethyl)-5-phenylmethoxybenzimidazol-2-ylidene]methyl]-3-oxocyclobuten-1-yl]sulfanylacetate;phenyl 2-[(4Z)-2-[(Z)-(1-benzyl-3-ethyl-5-methylbenzimidazol-2-ylidene)methyl]-4-[[6-bromo-3-[2-(2-hydroxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]methylidene]-3-oxocyclobuten-1-yl]sulfanylacetate is sourced from PubChem (CID 162177809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).