3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid

C61H75N8O16S6+ — CID 140709888

About 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid

3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid (PubChem CID 140709888) has the molecular formula C61H75N8O16S6+ and a molecular weight of 1368.71 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
• PubChem CID: 140709888
• Molecular Formula: C61H75N8O16S6+
• Molecular Weight: 1368.71 g/mol
• Exact Mass: 1367.36
• IUPAC Name: 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid
• SMILES: CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCC)nc(C(=O)NCC)c4)c4sccc34)C2(C)CCC)C(C)(CCCS(=O)(=O)O)c2cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc3c21
• InChI: InChI=1S/C61H74N8O16S6/c1-7-11-12-24-68-51(17-13-16-50-60(5,20-8-2)44-36-42(38-32-46(56(70)62-9-3)66-47(33-38)57(71)63-10-4)54-40(18-26-86-54)52(44)69(50)25-15-29-89(77,78)79)61(6,21-14-28-88(74,75)76)45-37-43(55-41(53(45)68)19-27-87-55)39-34-48(58(72)64-22-30-90(80,81)82)67-49(35-39)59(73)65-23-31-91(83,84)85/h13,16-19,26-27,32-37H,7-12,14-15,20-25,28-31H2,1-6H3,(H7-,62,63,64,65,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1
• InChIKey: SWKBZRBVRMYFIX-UHFFFAOYSA-O
• XLogP: 8.49
• TPSA: 365.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1368.71
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid (CID 140709888) is 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid is CCCCCN1/C(=C/C=C/C2=[N+](CCCS(=O)(=O)O)c3c(cc(-c4cc(C(=O)NCC)nc(C(=O)NCC)c4)c4sccc34)C2(C)CCC)C(C)(CCCS(=O)(=O)O)c2cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc3c21.

What is the InChIKey of 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?

The InChIKey is SWKBZRBVRMYFIX-UHFFFAOYSA-O. The full InChI is InChI=1S/C61H74N8O16S6/c1-7-11-12-24-68-51(17-13-16-50-60(5,20-8-2)44-36-42(38-32-46(56(70)62-9-3)66-47(33-38)57(71)63-10-4)54-40(18-26-86-54)52(44)69(50)25-15-29-89(77,78)79)61(6,21-14-28-88(74,75)76)45-37-43(55-41(53(45)68)19-27-87-55)39-34-48(58(72)64-22-30-90(80,81)82)67-49(35-39)59(73)65-23-31-91(83,84)85/h13,16-19,26-27,32-37H,7-12,14-15,20-25,28-31H2,1-6H3,(H7-,62,63,64,65,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85)/p+1.

What are the key properties of 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid?

3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid has a molecular weight of 1368.71 g/mol, XLogP of 8.49, 30 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-[5-[2,6-bis(ethylcarbamoyl)-4-pyridinyl]-3-methyl-3-propyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-2-yl]prop-2-enylidene]-5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-3-methyl-1-pentylthieno[2,3-g]indol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 140709888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).