[(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide

C10H15IN2O2 — CID 135476761

IUPAC[(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide
SMILESC[N+](C)(C)/N=C/c1ccc(O)c(O)c1.[I-]
InChIInChI=1S/C10H14N2O2.HI/c1-12(2,3)11-7-8-4-5-9(13)10(14)6-8;/h4-7H,1-3H3,(H-,11,13,14);1H
InChIKeyRCBFYNUXDDIGSO-UHFFFAOYSA-N
MW322.15 g/mol
LogP-1.86
Rot. Bonds2

About [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide

[(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide (PubChem CID 135476761) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide.

Molecular Properties

Compound Name[(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide
PubChem CID135476761
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Name[(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide
SMILESC[N+](C)(C)/N=C/c1ccc(O)c(O)c1.[I-]
InChIInChI=1S/C10H14N2O2.HI/c1-12(2,3)11-7-8-4-5-9(13)10(14)6-8;/h4-7H,1-3H3,(H-,11,13,14);1H
InChIKeyRCBFYNUXDDIGSO-UHFFFAOYSA-N
XLogP-1.86
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 5-1.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide?
The IUPAC name of [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide (CID 135476761) is [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide.
What is the SMILES notation for [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide?
The canonical SMILES for [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide is C[N+](C)(C)/N=C/c1ccc(O)c(O)c1.[I-].
What is the InChIKey of [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide?
The InChIKey is RCBFYNUXDDIGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.HI/c1-12(2,3)11-7-8-4-5-9(13)10(14)6-8;/h4-7H,1-3H3,(H-,11,13,14);1H.
What are the key properties of [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide?
[(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide has a molecular weight of 322.15 g/mol, XLogP of -1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3,4-dihydroxyphenyl)methylideneamino]-trimethylazanium iodide is sourced from PubChem (CID 135476761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).