3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

C31H36N2O10S2 — CID 140577262

About 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (PubChem CID 140577262) has the molecular formula C31H36N2O10S2 and a molecular weight of 660.77 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• PubChem CID: 140577262
• Molecular Formula: C31H36N2O10S2
• Molecular Weight: 660.77 g/mol
• Exact Mass: 660.18
• IUPAC Name: 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(C(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(OC=O)cc21
• InChI: InChI=1S/C31H36N2O10S2/c1-30(2)23-18-21(29(35)36)10-12-25(23)32(14-6-16-44(37,38)39)27(30)8-5-9-28-31(3,4)24-19-22(43-20-34)11-13-26(24)33(28)15-7-17-45(40,41)42/h5,8-13,18-20H,6-7,14-17H2,1-4H3,(H2-,35,36,37,38,39,40,41,42)
• InChIKey: PGALNXRSUWFTFV-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 181.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.77
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate (CID 140577262) is 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is CC1(C)C(/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(C(=O)O)cc3C2(C)C)=[N+](CCCS(=O)(=O)[O-])c2ccc(OC=O)cc21.

What is the InChIKey of 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

The InChIKey is PGALNXRSUWFTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O10S2/c1-30(2)23-18-21(29(35)36)10-12-25(23)32(14-6-16-44(37,38)39)27(30)8-5-9-28-31(3,4)24-19-22(43-20-34)11-13-26(24)33(28)15-7-17-45(40,41)42/h5,8-13,18-20H,6-7,14-17H2,1-4H3,(H2-,35,36,37,38,39,40,41,42).

What are the key properties of 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate?

3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 660.77 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(E,3E)-3-[5-carboxy-3,3-dimethyl-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-formyloxy-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 140577262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).