2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

C22H30N4O7S — CID 20617708

IUPAC2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCOCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C22H30N4O7S/c1-2-31-12-13-33-15-14-32-11-5-10-23-22(27)19-8-9-21(24-16-19)26-25-17-18-6-3-4-7-20(18)34(28,29)30/h3-4,6-9,16-17H,2,5,10-15H2,1H3,(H,23,27)(H,24,26)(H,28,29,30)/b25-17+
InChIKeyQUGPFRDGSCXECA-KOEQRZSOSA-N
MW494.57 g/mol
LogP1.96
Rot. Bonds16

About 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid

2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 20617708) has the molecular formula C22H30N4O7S and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID20617708
Molecular FormulaC22H30N4O7S
Molecular Weight494.57 g/mol
Exact Mass494.18
IUPAC Name2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCOCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C22H30N4O7S/c1-2-31-12-13-33-15-14-32-11-5-10-23-22(27)19-8-9-21(24-16-19)26-25-17-18-6-3-4-7-20(18)34(28,29)30/h3-4,6-9,16-17H,2,5,10-15H2,1H3,(H,23,27)(H,24,26)(H,28,29,30)/b25-17+
InChIKeyQUGPFRDGSCXECA-KOEQRZSOSA-N
XLogP1.96
TPSA148.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 20617708) is 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CCOCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is QUGPFRDGSCXECA-KOEQRZSOSA-N. The full InChI is InChI=1S/C22H30N4O7S/c1-2-31-12-13-33-15-14-32-11-5-10-23-22(27)19-8-9-21(24-16-19)26-25-17-18-6-3-4-7-20(18)34(28,29)30/h3-4,6-9,16-17H,2,5,10-15H2,1H3,(H,23,27)(H,24,26)(H,28,29,30)/b25-17+.
What are the key properties of 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 494.57 g/mol, XLogP of 1.96, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[5-[3-[2-(2-ethoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 20617708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).