[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium

C23H22BrN2O3+ — CID 3510539

IUPAC[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
SMILESCOC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1O
InChIInChI=1S/C23H21BrN2O3/c1-29-22(28)15-26-23(16-7-3-2-4-8-16)19-13-18(24)11-12-20(19)25-14-17-9-5-6-10-21(17)27/h2-14,23,26-27H,15H2,1H3/p+1/b25-14+
InChIKeyIFBLLVYNSONXNA-AFUMVMLFSA-O
MW454.34 g/mol
LogP3.73
Rot. Bonds7

About [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium

[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium (PubChem CID 3510539) has the molecular formula C23H22BrN2O3+ and a molecular weight of 454.34 g/mol. Its IUPAC name is [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium.

Molecular Properties

Compound Name[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
PubChem CID3510539
Molecular FormulaC23H22BrN2O3+
Molecular Weight454.34 g/mol
Exact Mass453.08
IUPAC Name[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
SMILESCOC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1O
InChIInChI=1S/C23H21BrN2O3/c1-29-22(28)15-26-23(16-7-3-2-4-8-16)19-13-18(24)11-12-20(19)25-14-17-9-5-6-10-21(17)27/h2-14,23,26-27H,15H2,1H3/p+1/b25-14+
InChIKeyIFBLLVYNSONXNA-AFUMVMLFSA-O
XLogP3.73
TPSA75.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium with MolForge

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Related Compounds

benzenesulfonyl-[4-bromo-2-[[(2-methoxy-2-oxoethyl)azaniumyl]-phenylmethyl]phenyl]azanide
CID 3678722
2-[[(R)-[5-bromo-2-[(4-methoxyphenyl)methylideneamino]phenyl]-phenylmethyl]amino]acetic acid
CID 27013660
[(R)-[5-bromo-2-[3-(phenylmethoxycarbonylamino)propanoylamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7155317
[(S)-[5-bromo-2-[[(2S)-2-(phenylmethoxycarbonylamino)butanoyl]amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 7154773
[[5-bromo-2-[(3-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-ethoxy-2-oxoethyl)azanium
CID 5080723
[(R)-[5-chloro-2-[(4-chlorobenzoyl)amino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium
CID 2133558
[5-bromo-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 3883823
methyl 2-[(E)-(2-hydroxyphenyl)methylideneamino]oxyacetate
CID 137304074
methyl 2-[5-bromo-2-[(phenylhydrazinylidene)methyl]phenyl]sulfanylacetate
CID 169384058
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
[3,4-bis[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 135968952
3-(5-bromo-2-hydroxyphenyl)-N-tert-butyl-3-phenylpropanamide
CID 2925351

Frequently Asked Questions

What is the IUPAC name of [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The IUPAC name of [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium (CID 3510539) is [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium.
What is the SMILES notation for [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The canonical SMILES for [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium is COC(=O)C[NH2+]C(c1ccccc1)c1cc(Br)ccc1/N=C/c1ccccc1O.
What is the InChIKey of [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
The InChIKey is IFBLLVYNSONXNA-AFUMVMLFSA-O. The full InChI is InChI=1S/C23H21BrN2O3/c1-29-22(28)15-26-23(16-7-3-2-4-8-16)19-13-18(24)11-12-20(19)25-14-17-9-5-6-10-21(17)27/h2-14,23,26-27H,15H2,1H3/p+1/b25-14+.
What are the key properties of [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium?
[[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium has a molecular weight of 454.34 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-bromo-2-[(2-hydroxyphenyl)methylideneamino]phenyl]-phenylmethyl]-(2-methoxy-2-oxoethyl)azanium is sourced from PubChem (CID 3510539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).