3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate

C29H42N4O4S — CID 58680336

About 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate

3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate (PubChem CID 58680336) has the molecular formula C29H42N4O4S and a molecular weight of 542.75 g/mol. Its IUPAC name is 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate.

Molecular Properties

• Compound Name: 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate
• PubChem CID: 58680336
• Molecular Formula: C29H42N4O4S
• Molecular Weight: 542.75 g/mol
• Exact Mass: 542.29
• IUPAC Name: 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate
• SMILES: CCC(=O)CCCCC[n+]1cccc2c1N=C(/C=C/C=C1/N(CCCS(=O)(=O)[O-])N=C(C)C1(C)C)C2(C)C
• InChI: InChI=1S/C29H42N4O4S/c1-7-23(34)14-9-8-10-18-32-19-12-15-24-27(32)30-25(29(24,5)6)16-11-17-26-28(3,4)22(2)31-33(26)20-13-21-38(35,36)37/h11-12,15-17,19H,7-10,13-14,18,20-21H2,1-6H3
• InChIKey: MFRDJFZIBZIGIQ-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 106.11 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate?

The IUPAC name of 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate (CID 58680336) is 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate.

What is the SMILES notation for 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate?

The canonical SMILES for 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate is CCC(=O)CCCCC[n+]1cccc2c1N=C(/C=C/C=C1/N(CCCS(=O)(=O)[O-])N=C(C)C1(C)C)C2(C)C.

What is the InChIKey of 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate?

The InChIKey is MFRDJFZIBZIGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O4S/c1-7-23(34)14-9-8-10-18-32-19-12-15-24-27(32)30-25(29(24,5)6)16-11-17-26-28(3,4)22(2)31-33(26)20-13-21-38(35,36)37/h11-12,15-17,19H,7-10,13-14,18,20-21H2,1-6H3.

What are the key properties of 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate?

3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate has a molecular weight of 542.75 g/mol, XLogP of 4.97, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5E)-5-[(E)-3-[3,3-dimethyl-7-(6-oxooctyl)pyrrolo[2,3-b]pyridin-7-ium-2-yl]prop-2-enylidene]-3,4,4-trimethylpyrazol-1-yl]propane-1-sulfonate is sourced from PubChem (CID 58680336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).