4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

C68H94N8O5S2+2 — CID 59109243

About 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (PubChem CID 59109243) has the molecular formula C68H94N8O5S2+2 and a molecular weight of 1167.68 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• PubChem CID: 59109243
• Molecular Formula: C68H94N8O5S2+2
• Molecular Weight: 1167.68 g/mol
• Exact Mass: 1166.68
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCCNC(=S)NCCC[N+](C)(C)CCCCCCN=C=NCCC[N+]2(C)CCOCC2)c2ccc3ccccc3c21
• InChI: InChI=1S/C68H93N8O5S2/c1-67(2)59-31-15-16-32-60(59)73(43-18-20-52-83(77,78)79)62(67)37-34-55-26-21-27-56(65(55)81-57-28-11-10-12-29-57)35-38-63-68(3,4)64-58-30-14-13-25-54(58)33-36-61(64)74(63)44-22-41-71-66(82)72-42-24-46-75(5,6)45-19-9-8-17-39-69-53-70-40-23-47-76(7)48-50-80-51-49-76/h10-16,25,28-38H,8-9,17-24,26-27,39-52H2,1-7H3,(H-2,71,72,77,78,79,82)/q+1/p+1
• InChIKey: NIENEOWZFKXKGE-UHFFFAOYSA-O
• XLogP: 12.14
• TPSA: 130.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1167.68
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate (CID 59109243) is 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(Oc3ccccc3)/C(=C/C=C3/N(CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)CCC2)=[N+](CCCNC(=S)NCCC[N+](C)(C)CCCCCCN=C=NCCC[N+]2(C)CCOCC2)c2ccc3ccccc3c21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

The InChIKey is NIENEOWZFKXKGE-UHFFFAOYSA-O. The full InChI is InChI=1S/C68H93N8O5S2/c1-67(2)59-31-15-16-32-60(59)73(43-18-20-52-83(77,78)79)62(67)37-34-55-26-21-27-56(65(55)81-57-28-11-10-12-29-57)35-38-63-68(3,4)64-58-30-14-13-25-54(58)33-36-61(64)74(63)44-22-41-71-66(82)72-42-24-46-75(5,6)45-19-9-8-17-39-69-53-70-40-23-47-76(7)48-50-80-51-49-76/h10-16,25,28-38H,8-9,17-24,26-27,39-52H2,1-7H3,(H-2,71,72,77,78,79,82)/q+1/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate?

4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate has a molecular weight of 1167.68 g/mol, XLogP of 12.14, 29 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3-[3-[3-[dimethyl-[6-[3-(4-methylmorpholin-4-ium-4-yl)propyliminomethylideneamino]hexyl]azaniumyl]propylcarbamothioylamino]propyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-2-phenoxycyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59109243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).