3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid

C24H35N5O7S4 — CID 58996068

About 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid

3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid (PubChem CID 58996068) has the molecular formula C24H35N5O7S4 and a molecular weight of 633.84 g/mol. Its IUPAC name is 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid
• PubChem CID: 58996068
• Molecular Formula: C24H35N5O7S4
• Molecular Weight: 633.84 g/mol
• Exact Mass: 633.14
• IUPAC Name: 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid
• SMILES: CCN1C(=CC=C2C(=S)N(CCCS(=O)(=O)O)C(=O)N(CCCS(=O)(=O)O)C2=S)N(CC)c2c1cc(C)n2CC
• InChI: InChI=1S/C24H35N5O7S4/c1-5-25-17(4)16-19-21(25)27(7-3)20(26(19)6-2)11-10-18-22(37)28(12-8-14-39(31,32)33)24(30)29(23(18)38)13-9-15-40(34,35)36/h10-11,16H,5-9,12-15H2,1-4H3,(H,31,32,33)(H,34,35,36)
• InChIKey: ZOSLZXBSFUXVEP-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 143.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.84
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid (CID 58996068) is 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid is CCN1C(=CC=C2C(=S)N(CCCS(=O)(=O)O)C(=O)N(CCCS(=O)(=O)O)C2=S)N(CC)c2c1cc(C)n2CC.

What is the InChIKey of 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid?

The InChIKey is ZOSLZXBSFUXVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O7S4/c1-5-25-17(4)16-19-21(25)27(7-3)20(26(19)6-2)11-10-18-22(37)28(12-8-14-39(31,32)33)24(30)29(23(18)38)13-9-15-40(34,35)36/h10-11,16H,5-9,12-15H2,1-4H3,(H,31,32,33)(H,34,35,36).

What are the key properties of 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid?

3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid has a molecular weight of 633.84 g/mol, XLogP of 3.20, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-oxo-4,6-bis(sulfanylidene)-3-(3-sulfopropyl)-5-[2-(1,3,4-triethyl-5-methylpyrrolo[2,3-d]imidazol-2-ylidene)ethylidene]-1,3-diazinan-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 58996068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).