pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)

C54H52N3Na5O22S6 — CID 161181998

About pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)

pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) (PubChem CID 161181998) has the molecular formula C54H52N3Na5O22S6 and a molecular weight of 1402.36 g/mol. Its IUPAC name is pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide).

Molecular Properties

• Compound Name: pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)
• PubChem CID: 161181998
• Molecular Formula: C54H52N3Na5O22S6
• Molecular Weight: 1402.36 g/mol
• Exact Mass: 1401.09
• IUPAC Name: pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)
• SMILES: CC1(C)C(/C=C/C(=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])c[c-]cc4c3C2(C)C)c2cccc(CCC(=O)ON3C(=O)CCC3=O)c2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3[c-]cc(S(=O)(=O)[O-])cc3c21.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C54H56N3O16S4.5Na.2O3S/c1-53(2)46(56(30-6-8-32-75(64,65)66)44-23-21-40-41(51(44)53)13-10-14-45(40)77(70,71)72)24-18-36(38-12-9-11-35(33-38)15-28-50(60)73-57-48(58)26-27-49(57)59)19-25-47-54(3,4)52-42-34-39(76(67,68)69)20-16-37(42)17-22-43(52)55(47)29-5-7-31-74(61,62)63;;;;;;2*1-4(2)3/h9,11-14,17-25,33-34H,5-8,15,26-32H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;;;/q-1;5*+1;;/p-4
• InChIKey: JAGJSVPPRZWSLW-UHFFFAOYSA-J
• XLogP: -10.70
• TPSA: 401.15 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1402.36
LogP ≤ 5	-10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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 pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)?

The IUPAC name of pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) (CID 161181998) is pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide).

What is the SMILES notation for pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)?

The canonical SMILES for pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) is CC1(C)C(/C=C/C(=C/C=C2/N(CCCCS(=O)(=O)[O-])c3ccc4c(S(=O)(=O)[O-])c[c-]cc4c3C2(C)C)c2cccc(CCC(=O)ON3C(=O)CCC3=O)c2)=[N+](CCCCS(=O)(=O)[O-])c2ccc3[c-]cc(S(=O)(=O)[O-])cc3c21.O=S(=O)=O.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)?

The InChIKey is JAGJSVPPRZWSLW-UHFFFAOYSA-J. The full InChI is InChI=1S/C54H56N3O16S4.5Na.2O3S/c1-53(2)46(56(30-6-8-32-75(64,65)66)44-23-21-40-41(51(44)53)13-10-14-45(40)77(70,71)72)24-18-36(38-12-9-11-35(33-38)15-28-50(60)73-57-48(58)26-27-49(57)59)19-25-47-54(3,4)52-42-34-39(76(67,68)69)20-16-37(42)17-22-43(52)55(47)29-5-7-31-74(61,62)63;;;;;;2*1-4(2)3/h9,11-14,17-25,33-34H,5-8,15,26-32H2,1-4H3,(H,61,62,63)(H,64,65,66)(H,67,68,69)(H,70,71,72);;;;;;;/q-1;5*+1;;/p-4.

What are the key properties of pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide)?

pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) has a molecular weight of 1402.36 g/mol, XLogP of -10.70, 20 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for pentasodium;2-[(1E,3Z,5E)-5-[1,1-dimethyl-6-sulfonato-3-(4-sulfonatobutyl)-8H-benzo[e]indol-8-id-2-ylidene]-3-[3-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]penta-1,3-dienyl]-1,1-dimethyl-3-(4-sulfonatobutyl)-6H-benzo[e]indol-3-ium-6-ide-8-sulfonate;bis(sulfur trioxide) is sourced from PubChem (CID 161181998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).