4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate

C18H21N3O2 — CID 139073022

IUPAC4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate
SMILES[O-]c1ccc(/C=N/CC[NH2+]CC/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C18H21N3O2/c22-17-5-1-15(2-6-17)13-20-11-9-19-10-12-21-14-16-3-7-18(23)8-4-16/h1-8,13-14,19,22-23H,9-12H2/b20-13+,21-14+
InChIKeyZGWSLQWYCMMFCI-KVVJQUGZSA-N
MW311.39 g/mol
LogP0.57
Rot. Bonds8

About 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate

4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate (PubChem CID 139073022) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate.

Molecular Properties

Compound Name4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate
PubChem CID139073022
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate
SMILES[O-]c1ccc(/C=N/CC[NH2+]CC/N=C/c2ccc(O)cc2)cc1
InChIInChI=1S/C18H21N3O2/c22-17-5-1-15(2-6-17)13-20-11-9-19-10-12-21-14-16-3-7-18(23)8-4-16/h1-8,13-14,19,22-23H,9-12H2/b20-13+,21-14+
InChIKeyZGWSLQWYCMMFCI-KVVJQUGZSA-N
XLogP0.57
TPSA84.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate?
The IUPAC name of 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate (CID 139073022) is 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate.
What is the SMILES notation for 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate?
The canonical SMILES for 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate is [O-]c1ccc(/C=N/CC[NH2+]CC/N=C/c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate?
The InChIKey is ZGWSLQWYCMMFCI-KVVJQUGZSA-N. The full InChI is InChI=1S/C18H21N3O2/c22-17-5-1-15(2-6-17)13-20-11-9-19-10-12-21-14-16-3-7-18(23)8-4-16/h1-8,13-14,19,22-23H,9-12H2/b20-13+,21-14+.
What are the key properties of 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate?
4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate has a molecular weight of 311.39 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[(4-hydroxyphenyl)methylideneamino]ethylazaniumyl]ethyliminomethyl]phenolate is sourced from PubChem (CID 139073022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).