disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide

C41H50BrN2Na2O8S2+ — CID 161241712

About disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide

disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide (PubChem CID 161241712) has the molecular formula C41H50BrN2Na2O8S2+ and a molecular weight of 888.87 g/mol. Its IUPAC name is disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide.

Molecular Properties

• Compound Name: disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide
• PubChem CID: 161241712
• Molecular Formula: C41H50BrN2Na2O8S2+
• Molecular Weight: 888.87 g/mol
• Exact Mass: 887.20
• IUPAC Name: disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide
• SMILES: CCCCN1/C(=C/C=C2\CC(C(=O)OCC)CC(/C=C/C3=[N+](CCCC)c4cc[c-]cc4C3(C)C)=C2Br)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.O=S(=O)=O.[Na+].[Na+]
• InChI: InChI=1S/C41H51BrN2O5S.2Na.O3S/c1-8-11-23-43-34-16-14-13-15-32(34)40(4,5)36(43)21-17-28-25-30(39(45)49-10-3)26-29(38(28)42)18-22-37-41(6,7)33-27-31(50(46,47)48)19-20-35(33)44(37)24-12-9-2;;;1-4(2)3/h14-22,27,30H,8-12,23-26H2,1-7H3,(H,46,47,48);;;/q;2*+1;/p-1
• InChIKey: XKNCXRHEXHRWPU-UHFFFAOYSA-M
• XLogP: 2.16
• TPSA: 140.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	888.87
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', '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 disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide?

The IUPAC name of disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide (CID 161241712) is disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide.

What is the SMILES notation for disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide?

The canonical SMILES for disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide is CCCCN1/C(=C/C=C2\CC(C(=O)OCC)CC(/C=C/C3=[N+](CCCC)c4cc[c-]cc4C3(C)C)=C2Br)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.O=S(=O)=O.[Na+].[Na+].

What is the InChIKey of disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide?

The InChIKey is XKNCXRHEXHRWPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H51BrN2O5S.2Na.O3S/c1-8-11-23-43-34-16-14-13-15-32(34)40(4,5)36(43)21-17-28-25-30(39(45)49-10-3)26-29(38(28)42)18-22-37-41(6,7)33-27-31(50(46,47)48)19-20-35(33)44(37)24-12-9-2;;;1-4(2)3/h14-22,27,30H,8-12,23-26H2,1-7H3,(H,46,47,48);;;/q;2*+1;/p-1.

What are the key properties of disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide?

disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide has a molecular weight of 888.87 g/mol, XLogP of 2.16, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2E)-2-[(2E)-2-[2-bromo-3-[(E)-2-(1-butyl-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl)ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1-butyl-3,3-dimethylindole-5-sulfonate;sulfur trioxide is sourced from PubChem (CID 161241712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).