3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid

C32H40N3O7S2+ — CID 73314031

About 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid

3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid (PubChem CID 73314031) has the molecular formula C32H40N3O7S2+ and a molecular weight of 642.82 g/mol. Its IUPAC name is 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid
• PubChem CID: 73314031
• Molecular Formula: C32H40N3O7S2+
• Molecular Weight: 642.82 g/mol
• Exact Mass: 642.23
• IUPAC Name: 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCC(=O)O)c2ccc(S(N)(=O)=O)cc21
• 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)/p+1
• InChIKey: INBZOGXWQLJJPH-UHFFFAOYSA-O
• XLogP: 4.65
• TPSA: 158.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.82
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid?

The IUPAC name of 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid (CID 73314031) is 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid is CC1(C)C(=CC=CC=CC2=[N+](CCCCS(=O)(=O)O)c3ccccc3C2(C)C)N(CCC(=O)O)c2ccc(S(N)(=O)=O)cc21.

What is the InChIKey of 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid?

The InChIKey is INBZOGXWQLJJPH-UHFFFAOYSA-O. 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)/p+1.

What are the key properties of 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid?

3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid has a molecular weight of 642.82 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfamoylindol-1-yl]propanoic acid is sourced from PubChem (CID 73314031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).