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

C23H32N4O7S — CID 20617709

IUPAC2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCCOCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C23H32N4O7S/c1-2-11-32-13-15-34-16-14-33-12-5-10-24-23(28)20-8-9-22(25-17-20)27-26-18-19-6-3-4-7-21(19)35(29,30)31/h3-4,6-9,17-18H,2,5,10-16H2,1H3,(H,24,28)(H,25,27)(H,29,30,31)/b26-18+
InChIKeyVINQGDGDGOEWHU-NLRVBDNBSA-N
MW508.60 g/mol
LogP2.35
Rot. Bonds17

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

2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (PubChem CID 20617709) has the molecular formula C23H32N4O7S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
PubChem CID20617709
Molecular FormulaC23H32N4O7S
Molecular Weight508.60 g/mol
Exact Mass508.20
IUPAC Name2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid
SMILESCCCOCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1
InChIInChI=1S/C23H32N4O7S/c1-2-11-32-13-15-34-16-14-33-12-5-10-24-23(28)20-8-9-22(25-17-20)27-26-18-19-6-3-4-7-21(19)35(29,30)31/h3-4,6-9,17-18H,2,5,10-16H2,1H3,(H,24,28)(H,25,27)(H,29,30,31)/b26-18+
InChIKeyVINQGDGDGOEWHU-NLRVBDNBSA-N
XLogP2.35
TPSA148.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.35
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-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The IUPAC name of 2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid (CID 20617709) is 2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The canonical SMILES for 2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is CCCOCCOCCOCCCNC(=O)c1ccc(N/N=C/c2ccccc2S(=O)(=O)O)nc1.
What is the InChIKey of 2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
The InChIKey is VINQGDGDGOEWHU-NLRVBDNBSA-N. The full InChI is InChI=1S/C23H32N4O7S/c1-2-11-32-13-15-34-16-14-33-12-5-10-24-23(28)20-8-9-22(25-17-20)27-26-18-19-6-3-4-7-21(19)35(29,30)31/h3-4,6-9,17-18H,2,5,10-16H2,1H3,(H,24,28)(H,25,27)(H,29,30,31)/b26-18+.
What are the key properties of 2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid?
2-[(E)-[[5-[3-[2-(2-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid has a molecular weight of 508.60 g/mol, XLogP of 2.35, 17 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-propoxyethoxy)ethoxy]propylcarbamoyl]-2-pyridinyl]hydrazinylidene]methyl]benzenesulfonic acid is sourced from PubChem (CID 20617709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).