2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium

C26H36N7O8S+ — CID 145311523

About 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium

2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium (PubChem CID 145311523) has the molecular formula C26H36N7O8S+ and a molecular weight of 606.68 g/mol. Its IUPAC name is 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium.

Molecular Properties

• Compound Name: 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium
• PubChem CID: 145311523
• Molecular Formula: C26H36N7O8S+
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.23
• IUPAC Name: 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium
• SMILES: CCCc1c(/C=N/O)c(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO[N+](=O)O)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C26H35N7O8S/c1-4-7-22-21(17-27-35)19(5-2)24-26(34)28-25(29-32(22)24)20-16-18(8-9-23(20)40-6-3)42(38,39)31-12-10-30(11-13-31)14-15-41-33(36)37/h8-9,16-17H,4-7,10-15H2,1-3H3,(H2-,28,29,34,35,36,37)/p+1/b27-17+
• InChIKey: KMULNDGWXLMFRZ-WPWMEQJKSA-O
• XLogP: 1.82
• TPSA: 182.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium?

The IUPAC name of 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium (CID 145311523) is 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium.

What is the SMILES notation for 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium?

The canonical SMILES for 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium is CCCc1c(/C=N/O)c(CC)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO[N+](=O)O)CC4)ccc3OCC)nn12.

What is the InChIKey of 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium?

The InChIKey is KMULNDGWXLMFRZ-WPWMEQJKSA-O. The full InChI is InChI=1S/C26H35N7O8S/c1-4-7-22-21(17-27-35)19(5-2)24-26(34)28-25(29-32(22)24)20-16-18(8-9-23(20)40-6-3)42(38,39)31-12-10-30(11-13-31)14-15-41-33(36)37/h8-9,16-17H,4-7,10-15H2,1-3H3,(H2-,28,29,34,35,36,37)/p+1/b27-17+.

What are the key properties of 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium?

2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium has a molecular weight of 606.68 g/mol, XLogP of 1.82, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-ethoxy-3-[5-ethyl-6-[(E)-hydroxyiminomethyl]-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium is sourced from PubChem (CID 145311523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).