2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate

C23H24N2O4 — CID 6962864

IUPAC2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(C[NH+](CCc2ccccc2)Cc2ccccc2)c1[O-]
InChIInChI=1S/C23H24N2O4/c1-29-22-15-21(25(27)28)14-20(23(22)26)17-24(16-19-10-6-3-7-11-19)13-12-18-8-4-2-5-9-18/h2-11,14-15,26H,12-13,16-17H2,1H3
InChIKeyOCCXKQWISOKWDY-UHFFFAOYSA-N
MW392.46 g/mol
LogP2.50
Rot. Bonds9

About 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate

2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate (PubChem CID 6962864) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate.

Molecular Properties

Compound Name2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate
PubChem CID6962864
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate
SMILESCOc1cc([N+](=O)[O-])cc(C[NH+](CCc2ccccc2)Cc2ccccc2)c1[O-]
InChIInChI=1S/C23H24N2O4/c1-29-22-15-21(25(27)28)14-20(23(22)26)17-24(16-19-10-6-3-7-11-19)13-12-18-8-4-2-5-9-18/h2-11,14-15,26H,12-13,16-17H2,1H3
InChIKeyOCCXKQWISOKWDY-UHFFFAOYSA-N
XLogP2.50
TPSA79.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl-[(4-methoxynaphthalen-1-yl)methyl]-(2-phenylethyl)azanium
CID 2244865
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
2-methoxy-1-nitro-4-(2-phenylethyl)naphthalene
CID 13239131
1-methoxy-4-nitro-2-(4-phenylbutan-2-yloxy)benzene
CID 70163100
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
1-(2-methoxy-5-nitrophenyl)-3-phenylpropan-2-one
CID 158664219
benzyl-(2-hydroxyethyl)-[3-(2-methoxy-5-nitroanilino)-3-oxopropyl]azanium
CID 2168234
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764
[2-(2-phenylethyl)phenyl]azanium;2,4,6-trinitrophenolate
CID 2749383
2-methoxy-N-methylcyclohepta-2,4,6-trien-1-imine;2,4,6-trinitrophenolate
CID 175684338
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate?
The IUPAC name of 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate (CID 6962864) is 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate.
What is the SMILES notation for 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate?
The canonical SMILES for 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate is COc1cc([N+](=O)[O-])cc(C[NH+](CCc2ccccc2)Cc2ccccc2)c1[O-].
What is the InChIKey of 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate?
The InChIKey is OCCXKQWISOKWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-29-22-15-21(25(27)28)14-20(23(22)26)17-24(16-19-10-6-3-7-11-19)13-12-18-8-4-2-5-9-18/h2-11,14-15,26H,12-13,16-17H2,1H3.
What are the key properties of 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate?
2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate has a molecular weight of 392.46 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[benzyl(2-phenylethyl)azaniumyl]methyl]-6-methoxy-4-nitrophenolate is sourced from PubChem (CID 6962864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).