sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate

C47H52N2NaO9S+ — CID 147871283

About sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate

sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate (PubChem CID 147871283) has the molecular formula C47H52N2NaO9S+ and a molecular weight of 843.99 g/mol. Its IUPAC name is sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
• PubChem CID: 147871283
• Molecular Formula: C47H52N2NaO9S+
• Molecular Weight: 843.99 g/mol
• Exact Mass: 843.33
• IUPAC Name: sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
• SMILES: CCCC[N+]1=C(/C=C/C2=C(c3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(C)cc4C3(C)C)CC(C(=O)O)C2)C(C)(C)c2cc(OC=O)ccc21.[Na+]
• InChI: InChI=1S/C47H52N2O9S.Na/c1-7-8-22-48-40-19-17-36(58-29-50)28-38(40)47(5,6)42(48)21-16-34-27-35(45(53)54)26-33(43(34)31-11-13-32(14-12-31)44(51)52)15-20-41-46(3,4)37-25-30(2)10-18-39(37)49(41)23-9-24-59(55,56)57;/h10-21,25,28-29,35H,7-9,22-24,26-27H2,1-6H3,(H2-,51,52,53,54,55,56,57);/q;+1
• InChIKey: HYQWZQZNOSWLFS-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 164.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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 sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate?

The IUPAC name of sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate (CID 147871283) is sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate.

What is the SMILES notation for sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate?

The canonical SMILES for sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate is CCCC[N+]1=C(/C=C/C2=C(c3ccc(C(=O)O)cc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(C)cc4C3(C)C)CC(C(=O)O)C2)C(C)(C)c2cc(OC=O)ccc21.[Na+].

What is the InChIKey of sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate?

The InChIKey is HYQWZQZNOSWLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N2O9S.Na/c1-7-8-22-48-40-19-17-36(58-29-50)28-38(40)47(5,6)42(48)21-16-34-27-35(45(53)54)26-33(43(34)31-11-13-32(14-12-31)44(51)52)15-20-41-46(3,4)37-25-30(2)10-18-39(37)49(41)23-9-24-59(55,56)57;/h10-21,25,28-29,35H,7-9,22-24,26-27H2,1-6H3,(H2-,51,52,53,54,55,56,57);/q;+1.

What are the key properties of sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate?

sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate has a molecular weight of 843.99 g/mol, XLogP of 5.46, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 3-[(2E)-2-[(2E)-2-[3-[(E)-2-(1-butyl-5-formyloxy-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-carboxy-2-(4-carboxyphenyl)cyclohex-2-en-1-ylidene]ethylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 147871283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).