[(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium

C16H21N2O2S+ — CID 135597912

IUPAC[(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCOc1ccc(O)c(/C=N/C[C@@H](c2cccs2)[NH+](C)C)c1
InChIInChI=1S/C16H20N2O2S/c1-18(2)14(16-5-4-8-21-16)11-17-10-12-9-13(20-3)6-7-15(12)19/h4-10,14,19H,11H2,1-3H3/p+1/b17-10+/t14-/m0/s1
InChIKeyFYYPKQOZGPNOOX-FBJMNJBLSA-O
MW305.42 g/mol
LogP1.77
Rot. Bonds6

About [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium

[(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium (PubChem CID 135597912) has the molecular formula C16H21N2O2S+ and a molecular weight of 305.42 g/mol. Its IUPAC name is [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
PubChem CID135597912
Molecular FormulaC16H21N2O2S+
Molecular Weight305.42 g/mol
Exact Mass305.13
IUPAC Name[(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
SMILESCOc1ccc(O)c(/C=N/C[C@@H](c2cccs2)[NH+](C)C)c1
InChIInChI=1S/C16H20N2O2S/c1-18(2)14(16-5-4-8-21-16)11-17-10-12-9-13(20-3)6-7-15(12)19/h4-10,14,19H,11H2,1-3H3/p+1/b17-10+/t14-/m0/s1
InChIKeyFYYPKQOZGPNOOX-FBJMNJBLSA-O
XLogP1.77
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 135597908
4-methoxy-2-[[(2R)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]iminomethyl]phenol
CID 135758319
[(2S)-1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135758068
[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
CID 135596433
[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 135758009
2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
4-methoxy-2-[(2-methylphenyl)methyliminomethyl]phenol
CID 135757890
4-methoxy-2-(2-sulfanylethyliminomethyl)phenol
CID 137210775
2-[[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,2-dimethylpropyl]iminomethyl]-4-methoxyphenol
CID 137231962
2-[[(2R)-2-(diethylamino)-2-phenylethyl]iminomethyl]-4-methoxyphenol
CID 135758257
2-[[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757942
4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]iminomethyl]phenol
CID 135596201

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium (CID 135597912) is [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium is COc1ccc(O)c(/C=N/C[C@@H](c2cccs2)[NH+](C)C)c1.
What is the InChIKey of [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium?
The InChIKey is FYYPKQOZGPNOOX-FBJMNJBLSA-O. The full InChI is InChI=1S/C16H20N2O2S/c1-18(2)14(16-5-4-8-21-16)11-17-10-12-9-13(20-3)6-7-15(12)19/h4-10,14,19H,11H2,1-3H3/p+1/b17-10+/t14-/m0/s1.
What are the key properties of [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium?
[(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium has a molecular weight of 305.42 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium is sourced from PubChem (CID 135597912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).