[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium

C18H22BrN2O2+ — CID 135596433

IUPAC[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](C/N=C/c2cc(Br)ccc2O)[NH+](C)C)cc1
InChIInChI=1S/C18H21BrN2O2/c1-21(2)17(13-4-7-16(23-3)8-5-13)12-20-11-14-10-15(19)6-9-18(14)22/h4-11,17,22H,12H2,1-3H3/p+1/b20-11+/t17-/m1/s1
InChIKeyCDAHJICHHGLZOZ-MLHZQLSASA-O
MW378.29 g/mol
LogP2.47
Rot. Bonds6

About [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium

[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium (PubChem CID 135596433) has the molecular formula C18H22BrN2O2+ and a molecular weight of 378.29 g/mol. Its IUPAC name is [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium.

Molecular Properties

Compound Name[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
PubChem CID135596433
Molecular FormulaC18H22BrN2O2+
Molecular Weight378.29 g/mol
Exact Mass377.09
IUPAC Name[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium
SMILESCOc1ccc([C@@H](C/N=C/c2cc(Br)ccc2O)[NH+](C)C)cc1
InChIInChI=1S/C18H21BrN2O2/c1-21(2)17(13-4-7-16(23-3)8-5-13)12-20-11-14-10-15(19)6-9-18(14)22/h4-11,17,22H,12H2,1-3H3/p+1/b20-11+/t17-/m1/s1
InChIKeyCDAHJICHHGLZOZ-MLHZQLSASA-O
XLogP2.47
TPSA46.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 135758009
[(1R)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(3-fluorophenyl)ethyl]-dimethylazanium
CID 135757967
[(1S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 135597912
4-bromo-2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]phenol
CID 135758010
[(2S)-1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135758068
[(1R)-1-(4-ethylphenyl)-2-[(2-hydroxyphenyl)methylideneamino]ethyl]-dimethylazanium
CID 135758033
4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135598202
2-[[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]iminomethyl]-4-methoxyphenol
CID 135757984
4-methoxy-2-[[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]iminomethyl]phenol
CID 135596201
2-[2-(4-bromophenyl)sulfanylethyliminomethyl]-4-methoxyphenol
CID 135596106
4-bromo-2-[8-[(5-bromo-2-hydroxyphenyl)methylideneamino]octyliminomethyl]phenol
CID 139081919
4-bromo-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]phenol
CID 136703873

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The IUPAC name of [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium (CID 135596433) is [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium.
What is the SMILES notation for [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The canonical SMILES for [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium is COc1ccc([C@@H](C/N=C/c2cc(Br)ccc2O)[NH+](C)C)cc1.
What is the InChIKey of [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
The InChIKey is CDAHJICHHGLZOZ-MLHZQLSASA-O. The full InChI is InChI=1S/C18H21BrN2O2/c1-21(2)17(13-4-7-16(23-3)8-5-13)12-20-11-14-10-15(19)6-9-18(14)22/h4-11,17,22H,12H2,1-3H3/p+1/b20-11+/t17-/m1/s1.
What are the key properties of [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium?
[(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium has a molecular weight of 378.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-1-(4-methoxyphenyl)ethyl]-dimethylazanium is sourced from PubChem (CID 135596433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).