trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

C48H55F2N2Na3O13S4 — CID 140558945

About trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate

trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate (PubChem CID 140558945) has the molecular formula C48H55F2N2Na3O13S4 and a molecular weight of 1103.20 g/mol. Its IUPAC name is trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
• PubChem CID: 140558945
• Molecular Formula: C48H55F2N2Na3O13S4
• Molecular Weight: 1103.20 g/mol
• Exact Mass: 1102.22
• IUPAC Name: trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate
• SMILES: CCCCOc1ccc(F)c(C2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c1F.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C48H58F2N2O13S4.3Na/c1-6-7-27-65-41-22-19-38(49)45(46(41)50)44-32(15-23-42-47(2,3)36-30-34(68(59,60)61)17-20-39(36)51(42)25-8-10-28-66(53,54)55)13-12-14-33(44)16-24-43-48(4,5)37-31-35(69(62,63)64)18-21-40(37)52(43)26-9-11-29-67(56,57)58;;;/h15-24,30-31H,6-14,25-29H2,1-5H3,(H3-,53,54,55,56,57,58,59,60,61,62,63,64);;;/q;3*+1/p-3
• InChIKey: HTJCEBGWVBHCDG-UHFFFAOYSA-K
• XLogP: -1.21
• TPSA: 244.28 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1103.20
LogP ≤ 5	-1.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The IUPAC name of trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate (CID 140558945) is trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate.

What is the SMILES notation for trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The canonical SMILES for trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate is CCCCOc1ccc(F)c(C2=C(/C=C/C3=[N+](CCCCS(=O)(=O)[O-])c4ccc(S(=O)(=O)[O-])cc4C3(C)C)CCC/C2=C\C=C2\N(CCCCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)c1F.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

The InChIKey is HTJCEBGWVBHCDG-UHFFFAOYSA-K. The full InChI is InChI=1S/C48H58F2N2O13S4.3Na/c1-6-7-27-65-41-22-19-38(49)45(46(41)50)44-32(15-23-42-47(2,3)36-30-34(68(59,60)61)17-20-39(36)51(42)25-8-10-28-66(53,54)55)13-12-14-33(44)16-24-43-48(4,5)37-31-35(69(62,63)64)18-21-40(37)52(43)26-9-11-29-67(56,57)58;;;/h15-24,30-31H,6-14,25-29H2,1-5H3,(H3-,53,54,55,56,57,58,59,60,61,62,63,64);;;/q;3*+1/p-3.

What are the key properties of trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate?

trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate has a molecular weight of 1103.20 g/mol, XLogP of -1.21, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;(2E)-2-[(2E)-2-[2-(3-butoxy-2,6-difluorophenyl)-3-[(E)-2-[3,3-dimethyl-5-sulfonato-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethyl-1-(4-sulfonatobutyl)indole-5-sulfonate is sourced from PubChem (CID 140558945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).