3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate

C30H40N4O3S — CID 59073313

About 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate

3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate (PubChem CID 59073313) has the molecular formula C30H40N4O3S and a molecular weight of 536.74 g/mol. Its IUPAC name is 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate
• PubChem CID: 59073313
• Molecular Formula: C30H40N4O3S
• Molecular Weight: 536.74 g/mol
• Exact Mass: 536.28
• IUPAC Name: 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate
• SMILES: CCCCCC[n+]1cccc2c1N=C(/C=C/C=C1/N(CCCS(=O)(=O)[O-])c3ncccc3C1(C)C)C2(C)C
• InChI: InChI=1S/C30H40N4O3S/c1-6-7-8-9-19-33-20-12-15-24-28(33)32-25(29(24,2)3)16-10-17-26-30(4,5)23-14-11-18-31-27(23)34(26)21-13-22-38(35,36)37/h10-12,14-18,20H,6-9,13,19,21-22H2,1-5H3
• InChIKey: LXEYCEGJCKOUKG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 89.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate (CID 59073313) is 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate is CCCCCC[n+]1cccc2c1N=C(/C=C/C=C1/N(CCCS(=O)(=O)[O-])c3ncccc3C1(C)C)C2(C)C.

What is the InChIKey of 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate?

The InChIKey is LXEYCEGJCKOUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N4O3S/c1-6-7-8-9-19-33-20-12-15-24-28(33)32-25(29(24,2)3)16-10-17-26-30(4,5)23-14-11-18-31-27(23)34(26)21-13-22-38(35,36)37/h10-12,14-18,20H,6-9,13,19,21-22H2,1-5H3.

What are the key properties of 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate?

3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate has a molecular weight of 536.74 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(E)-3-(7-hexyl-3,3-dimethylpyrrolo[2,3-b]pyridin-7-ium-2-yl)prop-2-enylidene]-3,3-dimethylpyrrolo[2,3-b]pyridin-1-yl]propane-1-sulfonate is sourced from PubChem (CID 59073313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).