[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate

C16H19N5O4S — CID 87874202

IUPAC[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate
SMILESCc1cc(OCC/C=N\N=C(N)N)cc(OS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C16H19N5O4S/c1-12-8-13(24-7-3-6-20-21-16(17)18)10-14(9-12)25-26(22,23)15-4-2-5-19-11-15/h2,4-6,8-11H,3,7H2,1H3,(H4,17,18,21)/b20-6-
InChIKeyQREUPLNJQSRSCO-IOXNKQMXSA-N
MW377.43 g/mol
LogP1.19
Rot. Bonds8

About [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate

[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate (PubChem CID 87874202) has the molecular formula C16H19N5O4S and a molecular weight of 377.43 g/mol. Its IUPAC name is [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate.

Molecular Properties

Compound Name[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate
PubChem CID87874202
Molecular FormulaC16H19N5O4S
Molecular Weight377.43 g/mol
Exact Mass377.12
IUPAC Name[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate
SMILESCc1cc(OCC/C=N\N=C(N)N)cc(OS(=O)(=O)c2cccnc2)c1
InChIInChI=1S/C16H19N5O4S/c1-12-8-13(24-7-3-6-20-21-16(17)18)10-14(9-12)25-26(22,23)15-4-2-5-19-11-15/h2,4-6,8-11H,3,7H2,1H3,(H4,17,18,21)/b20-6-
InChIKeyQREUPLNJQSRSCO-IOXNKQMXSA-N
XLogP1.19
TPSA142.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate?
The IUPAC name of [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate (CID 87874202) is [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate.
What is the SMILES notation for [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate?
The canonical SMILES for [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate is Cc1cc(OCC/C=N\N=C(N)N)cc(OS(=O)(=O)c2cccnc2)c1.
What is the InChIKey of [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate?
The InChIKey is QREUPLNJQSRSCO-IOXNKQMXSA-N. The full InChI is InChI=1S/C16H19N5O4S/c1-12-8-13(24-7-3-6-20-21-16(17)18)10-14(9-12)25-26(22,23)15-4-2-5-19-11-15/h2,4-6,8-11H,3,7H2,1H3,(H4,17,18,21)/b20-6-.
What are the key properties of [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate?
[3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate has a molecular weight of 377.43 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3Z)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] pyridine-3-sulfonate is sourced from PubChem (CID 87874202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).