3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid

C49H55N4O6S4+ — CID 161230332

About 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid

3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid (PubChem CID 161230332) has the molecular formula C49H55N4O6S4+ and a molecular weight of 924.27 g/mol. Its IUPAC name is 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
• PubChem CID: 161230332
• Molecular Formula: C49H55N4O6S4+
• Molecular Weight: 924.27 g/mol
• Exact Mass: 923.30
• IUPAC Name: 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
• SMILES: CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3c(cc(-c4ccc(C)cn4)c4sccc34)[C@]2(C)CCC)[C@@](C)(CCCS(=O)(=O)O)c2cc(-c3ccc(C)cn3)c3sccc3c21
• InChI: InChI=1S/C49H54N4O6S4/c1-7-20-48(5)38-28-36(40-16-14-32(3)30-50-40)47-35(19-25-61-47)45(38)53(23-11-27-63(57,58)59)42(48)12-9-13-43-49(6,21-10-26-62(54,55)56)39-29-37(41-17-15-33(4)31-51-41)46-34(18-24-60-46)44(39)52(43)22-8-2/h9,12-19,24-25,28-31H,7-8,10-11,20-23,26-27H2,1-6H3,(H-,54,55,56,57,58,59)/p+1/t48-,49-/m0/s1
• InChIKey: AQUIHEYZWSRAKN-GTMCEHENSA-O
• XLogP: 11.59
• TPSA: 140.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.27
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid (CID 161230332) is 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid is CCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3c(cc(-c4ccc(C)cn4)c4sccc34)[C@]2(C)CCC)[C@@](C)(CCCS(=O)(=O)O)c2cc(-c3ccc(C)cn3)c3sccc3c21.

What is the InChIKey of 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?

The InChIKey is AQUIHEYZWSRAKN-GTMCEHENSA-O. The full InChI is InChI=1S/C49H54N4O6S4/c1-7-20-48(5)38-28-36(40-16-14-32(3)30-50-40)47-35(19-25-61-47)45(38)53(23-11-27-63(57,58)59)42(48)12-9-13-43-49(6,21-10-26-62(54,55)56)39-29-37(41-17-15-33(4)31-51-41)46-34(18-24-60-46)44(39)52(43)22-8-2/h9,12-19,24-25,28-31H,7-8,10-11,20-23,26-27H2,1-6H3,(H-,54,55,56,57,58,59)/p+1/t48-,49-/m0/s1.

What are the key properties of 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?

3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid has a molecular weight of 924.27 g/mol, XLogP of 11.59, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,3S)-3-methyl-2-[(E)-3-[(3S)-3-methyl-5-(5-methyl-2-pyridinyl)-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-(5-methyl-2-pyridinyl)-1-propylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 161230332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).