4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate

C32H39N3O7S2 — CID 16730618

About 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate

4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 16730618) has the molecular formula C32H39N3O7S2 and a molecular weight of 641.81 g/mol. Its IUPAC name is 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 16730618
• Molecular Formula: C32H39N3O7S2
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.22
• IUPAC Name: 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc(S(N)(=O)=O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21
• InChI: InChI=1S/C32H39N3O7S2/c1-31(2)24-12-8-9-13-26(24)34(19-10-11-21-43(38,39)40)28(31)14-6-5-7-15-29-32(3,4)25-22-23(44(33,41)42)16-17-27(25)35(29)20-18-30(36)37/h5-9,12-17,22H,10-11,18-21H2,1-4H3,(H3-,33,36,37,38,39,40,41,42)
• InChIKey: INBZOGXWQLJJPH-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 160.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (CID 16730618) is 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

What is the SMILES notation for 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C=C/C=C2/N(CCC(=O)O)c3ccc(S(N)(=O)=O)cc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The InChIKey is INBZOGXWQLJJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O7S2/c1-31(2)24-12-8-9-13-26(24)34(19-10-11-21-43(38,39)40)28(31)14-6-5-7-15-29-32(3,4)25-22-23(44(33,41)42)16-17-27(25)35(29)20-18-30(36)37/h5-9,12-17,22H,10-11,18-21H2,1-4H3,(H3-,33,36,37,38,39,40,41,42).

What are the key properties of 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 641.81 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1E,3E,5E)-5-[1-(2-carboxyethyl)-3,3-dimethyl-5-sulfamoylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 16730618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).