3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid

C42H46N3O4S+ — CID 158554080

About 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid

3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid (PubChem CID 158554080) has the molecular formula C42H46N3O4S+ and a molecular weight of 688.91 g/mol. Its IUPAC name is 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid
• PubChem CID: 158554080
• Molecular Formula: C42H46N3O4S+
• Molecular Weight: 688.91 g/mol
• Exact Mass: 688.32
• IUPAC Name: 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid
• SMILES: C=CCC1(CCCCCC)C(=CC=C(C#N)C=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc(CC)cc21
• InChI: InChI=1S/C42H45N3O4S/c1-4-7-8-11-25-42(24-5-2)34-28-30(6-3)14-18-35(34)44(26-22-39(46)47)37(42)20-15-31(29-43)16-21-38-45(27-23-40(48)49)36-19-17-32-12-9-10-13-33(32)41(36)50-38/h5,9-10,12-21,28H,2,4,6-8,11,22-27H2,1,3H3,(H-,46,47,48,49)/p+1
• InChIKey: YTMMOTPOLKRTIE-UHFFFAOYSA-O
• XLogP: 9.51
• TPSA: 105.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.91
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid?

The IUPAC name of 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid (CID 158554080) is 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid.

What is the SMILES notation for 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid?

The canonical SMILES for 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid is C=CCC1(CCCCCC)C(=CC=C(C#N)C=Cc2sc3c4ccccc4ccc3[n+]2CCC(=O)O)N(CCC(=O)O)c2ccc(CC)cc21.

What is the InChIKey of 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid?

The InChIKey is YTMMOTPOLKRTIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H45N3O4S/c1-4-7-8-11-25-42(24-5-2)34-28-30(6-3)14-18-35(34)44(26-22-39(46)47)37(42)20-15-31(29-43)16-21-38-45(27-23-40(48)49)36-19-17-32-12-9-10-13-33(32)41(36)50-38/h5,9-10,12-21,28H,2,4,6-8,11,22-27H2,1,3H3,(H-,46,47,48,49)/p+1.

What are the key properties of 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid?

3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid has a molecular weight of 688.91 g/mol, XLogP of 9.51, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[3-(2-carboxyethyl)benzo[g][1,3]benzothiazol-3-ium-2-yl]-3-cyanopenta-2,4-dienylidene]-5-ethyl-3-hexyl-3-prop-2-enylindol-1-yl]propanoic acid is sourced from PubChem (CID 158554080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).