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

C27H38N7O9S+ — CID 137198626

About 2-[4-[4-ethoxy-3-[6-[(E)-2-hydroxyethoxyiminomethyl]-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)-2-hydroxyethoxyiminomethyl]-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 137198626) has the molecular formula C27H38N7O9S+ and a molecular weight of 636.71 g/mol. Its IUPAC name is 2-[4-[4-ethoxy-3-[6-[(E)-2-hydroxyethoxyiminomethyl]-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)-2-hydroxyethoxyiminomethyl]-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: 137198626
• Molecular Formula: C27H38N7O9S+
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.24
• IUPAC Name: 2-[4-[4-ethoxy-3-[6-[(E)-2-hydroxyethoxyiminomethyl]-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/OCCO)c(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO[N+](=O)O)CC4)ccc3OCC)nn12
• InChI: InChI=1S/C27H37N7O9S/c1-4-6-23-22(18-28-42-16-14-35)19(3)25-27(36)29-26(30-33(23)25)21-17-20(7-8-24(21)41-5-2)44(39,40)32-11-9-31(10-12-32)13-15-43-34(37)38/h7-8,17-18,35H,4-6,9-16H2,1-3H3,(H-,29,30,36,37,38)/p+1/b28-18+
• InChIKey: BLXHSNKJNXYBLK-MTDXEUNCSA-O
• XLogP: 1.10
• TPSA: 191.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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)-2-hydroxyethoxyiminomethyl]-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)-2-hydroxyethoxyiminomethyl]-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 137198626) is 2-[4-[4-ethoxy-3-[6-[(E)-2-hydroxyethoxyiminomethyl]-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)-2-hydroxyethoxyiminomethyl]-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)-2-hydroxyethoxyiminomethyl]-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/OCCO)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)-2-hydroxyethoxyiminomethyl]-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 BLXHSNKJNXYBLK-MTDXEUNCSA-O. The full InChI is InChI=1S/C27H37N7O9S/c1-4-6-23-22(18-28-42-16-14-35)19(3)25-27(36)29-26(30-33(23)25)21-17-20(7-8-24(21)41-5-2)44(39,40)32-11-9-31(10-12-32)13-15-43-34(37)38/h7-8,17-18,35H,4-6,9-16H2,1-3H3,(H-,29,30,36,37,38)/p+1/b28-18+.

What are the key properties of 2-[4-[4-ethoxy-3-[6-[(E)-2-hydroxyethoxyiminomethyl]-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)-2-hydroxyethoxyiminomethyl]-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 636.71 g/mol, XLogP of 1.10, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-ethoxy-3-[6-[(E)-2-hydroxyethoxyiminomethyl]-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 137198626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).