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

C25H34N7O8S+ — CID 137198611

About 2-[4-[4-ethoxy-3-[6-[(E)-hydroxyiminomethyl]-5-methyl-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-[6-[(E)-hydroxyiminomethyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium (PubChem CID 137198611) has the molecular formula C25H34N7O8S+ and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-[4-[4-ethoxy-3-[6-[(E)-hydroxyiminomethyl]-5-methyl-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-[6-[(E)-hydroxyiminomethyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium
• PubChem CID: 137198611
• Molecular Formula: C25H34N7O8S+
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.22
• IUPAC Name: 2-[4-[4-ethoxy-3-[6-[(E)-hydroxyiminomethyl]-5-methyl-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(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO[N+](=O)O)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C25H33N7O8S/c1-4-6-21-20(16-26-34)17(3)23-25(33)27-24(28-31(21)23)19-15-18(7-8-22(19)39-5-2)41(37,38)30-11-9-29(10-12-30)13-14-40-32(35)36/h7-8,15-16H,4-6,9-14H2,1-3H3,(H2-,27,28,33,34,35,36)/p+1/b26-16+
• InChIKey: SJVBTXCOKBTNSA-WGOQTCKBSA-O
• XLogP: 1.56
• TPSA: 182.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	1.56
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-[6-[(E)-hydroxyiminomethyl]-5-methyl-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-[6-[(E)-hydroxyiminomethyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]sulfonylpiperazin-1-yl]ethoxy-hydroxy-oxoazanium (CID 137198611) is 2-[4-[4-ethoxy-3-[6-[(E)-hydroxyiminomethyl]-5-methyl-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-[6-[(E)-hydroxyiminomethyl]-5-methyl-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-[6-[(E)-hydroxyiminomethyl]-5-methyl-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(C)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-[6-[(E)-hydroxyiminomethyl]-5-methyl-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 SJVBTXCOKBTNSA-WGOQTCKBSA-O. The full InChI is InChI=1S/C25H33N7O8S/c1-4-6-21-20(16-26-34)17(3)23-25(33)27-24(28-31(21)23)19-15-18(7-8-22(19)39-5-2)41(37,38)30-11-9-29(10-12-30)13-14-40-32(35)36/h7-8,15-16H,4-6,9-14H2,1-3H3,(H2-,27,28,33,34,35,36)/p+1/b26-16+.

What are the key properties of 2-[4-[4-ethoxy-3-[6-[(E)-hydroxyiminomethyl]-5-methyl-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-[6-[(E)-hydroxyiminomethyl]-5-methyl-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 592.66 g/mol, XLogP of 1.56, 12 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-[6-[(E)-hydroxyiminomethyl]-5-methyl-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 137198611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).