ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium

C16H21N2O2+ — CID 143505131

IUPACethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium
SMILESCC.Cc1cccc(/N=C/c2cc([NH2+]O)ccc2O)c1
InChIInChI=1S/C14H14N2O2.C2H6/c1-10-3-2-4-12(7-10)15-9-11-8-13(16-18)5-6-14(11)17;1-2/h2-9,16-18H,1H3;1-2H3/p+1/b15-9+;
InChIKeyGLGJYYDLTXVVAC-NSPIFIKESA-O
MW273.36 g/mol
LogP3.06
Rot. Bonds3

About ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium

ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium (PubChem CID 143505131) has the molecular formula C16H21N2O2+ and a molecular weight of 273.36 g/mol. Its IUPAC name is ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium.

Molecular Properties

Compound Nameethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium
PubChem CID143505131
Molecular FormulaC16H21N2O2+
Molecular Weight273.36 g/mol
Exact Mass273.16
IUPAC Nameethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium
SMILESCC.Cc1cccc(/N=C/c2cc([NH2+]O)ccc2O)c1
InChIInChI=1S/C14H14N2O2.C2H6/c1-10-3-2-4-12(7-10)15-9-11-8-13(16-18)5-6-14(11)17;1-2/h2-9,16-18H,1H3;1-2H3/p+1/b15-9+;
InChIKeyGLGJYYDLTXVVAC-NSPIFIKESA-O
XLogP3.06
TPSA69.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium?
The IUPAC name of ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium (CID 143505131) is ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium.
What is the SMILES notation for ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium?
The canonical SMILES for ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium is CC.Cc1cccc(/N=C/c2cc([NH2+]O)ccc2O)c1.
What is the InChIKey of ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium?
The InChIKey is GLGJYYDLTXVVAC-NSPIFIKESA-O. The full InChI is InChI=1S/C14H14N2O2.C2H6/c1-10-3-2-4-12(7-10)15-9-11-8-13(16-18)5-6-14(11)17;1-2/h2-9,16-18H,1H3;1-2H3/p+1/b15-9+;.
What are the key properties of ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium?
ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium has a molecular weight of 273.36 g/mol, XLogP of 3.06, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hydroxy-[4-hydroxy-3-[(3-methylphenyl)iminomethyl]phenyl]azanium is sourced from PubChem (CID 143505131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).