trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate

C44H47N2Na3O14S4 — CID 59623605

About trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate

trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate (PubChem CID 59623605) has the molecular formula C44H47N2Na3O14S4 and a molecular weight of 1025.10 g/mol. Its IUPAC name is trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
• PubChem CID: 59623605
• Molecular Formula: C44H47N2Na3O14S4
• Molecular Weight: 1025.10 g/mol
• Exact Mass: 1024.16
• IUPAC Name: trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(c3cccc(C(=O)O)c3)/C(=C/C=C3/N(CCCCSOO[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(SOO[O-])cc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C44H50N2O14S4.3Na/c1-43(2)35-27-33(62-60-58-50)16-18-37(35)46(23-6-8-25-63(51,52)53)39(43)20-14-29-12-13-30(41(29)31-10-9-11-32(26-31)42(47)48)15-21-40-44(3,4)36-28-34(64(54,55)56)17-19-38(36)45(40)22-5-7-24-61-59-57-49;;;/h9-11,14-21,26-28H,5-8,12-13,22-25H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3
• InChIKey: WXQIPDZPXBOYMF-UHFFFAOYSA-K
• XLogP: -2.70
• TPSA: 240.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1025.10
LogP ≤ 5	-2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate?

The IUPAC name of trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate (CID 59623605) is trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate.

What is the SMILES notation for trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate?

The canonical SMILES for trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate is CC1(C)C(/C=C/C2=C(c3cccc(C(=O)O)c3)/C(=C/C=C3/N(CCCCSOO[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)[O-])c2ccc(SOO[O-])cc21.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate?

The InChIKey is WXQIPDZPXBOYMF-UHFFFAOYSA-K. The full InChI is InChI=1S/C44H50N2O14S4.3Na/c1-43(2)35-27-33(62-60-58-50)16-18-37(35)46(23-6-8-25-63(51,52)53)39(43)20-14-29-12-13-30(41(29)31-10-9-11-32(26-31)42(47)48)15-21-40-44(3,4)36-28-34(64(54,55)56)17-19-38(36)45(40)22-5-7-24-61-59-57-49;;;/h9-11,14-21,26-28H,5-8,12-13,22-25H2,1-4H3,(H4-,47,48,49,50,51,52,53,54,55,56);;;/q;3*+1/p-3.

What are the key properties of trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate?

trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate has a molecular weight of 1025.10 g/mol, XLogP of -2.70, 21 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2E)-2-[(2E)-2-[2-(3-carboxyphenyl)-3-[(E)-2-[3,3-dimethyl-5-oxidoperoxysulfanyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indole-5-sulfonate is sourced from PubChem (CID 59623605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).