3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid

C29H37N4O14S5+ — CID 90005979

About 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid

3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid (PubChem CID 90005979) has the molecular formula C29H37N4O14S5+ and a molecular weight of 825.96 g/mol. Its IUPAC name is 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid
• PubChem CID: 90005979
• Molecular Formula: C29H37N4O14S5+
• Molecular Weight: 825.96 g/mol
• Exact Mass: 825.09
• IUPAC Name: 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid
• SMILES: CC1=[N+](CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc23)C1(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C29H36N4O14S5/c1-18-29(2,6-3-11-49(36,37)38)22-17-21(26-20(5-10-48-26)25(22)33(18)9-4-12-50(39,40)41)19-15-23(27(34)30-7-13-51(42,43)44)32-24(16-19)28(35)31-8-14-52(45,46)47/h5,10,15-17H,3-4,6-9,11-14H2,1-2H3,(H5-,30,31,34,35,36,37,38,39,40,41,42,43,44,45,46,47)/p+1
• InChIKey: INFWSUQHRREJIJ-UHFFFAOYSA-O
• XLogP: 1.52
• TPSA: 291.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	825.96
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid (CID 90005979) is 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid is CC1=[N+](CCCS(=O)(=O)O)c2c(cc(-c3cc(C(=O)NCCS(=O)(=O)O)nc(C(=O)NCCS(=O)(=O)O)c3)c3sccc23)C1(C)CCCS(=O)(=O)O.

What is the InChIKey of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid?

The InChIKey is INFWSUQHRREJIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36N4O14S5/c1-18-29(2,6-3-11-49(36,37)38)22-17-21(26-20(5-10-48-26)25(22)33(18)9-4-12-50(39,40)41)19-15-23(27(34)30-7-13-51(42,43)44)32-24(16-19)28(35)31-8-14-52(45,46)47/h5,10,15-17H,3-4,6-9,11-14H2,1-2H3,(H5-,30,31,34,35,36,37,38,39,40,41,42,43,44,45,46,47)/p+1.

What are the key properties of 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid?

3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid has a molecular weight of 825.96 g/mol, XLogP of 1.52, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2,6-bis(2-sulfoethylcarbamoyl)-4-pyridinyl]-2,3-dimethyl-1-(3-sulfopropyl)thieno[2,3-g]indol-1-ium-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 90005979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).