1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

C19H23BrN3O4+ — CID 7060329

IUPAC1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCOc1cc(OC)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br
InChIInChI=1S/C19H22BrN3O4/c1-26-18-12-19(27-2)17(20)11-14(18)13-21-7-9-22(10-8-21)15-3-5-16(6-4-15)23(24)25/h3-6,11-12H,7-10,13H2,1-2H3/p+1
InChIKeyIWLALFYWUCNQDL-UHFFFAOYSA-O
MW437.31 g/mol
LogP2.28
Rot. Bonds6

About 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium

1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (PubChem CID 7060329) has the molecular formula C19H23BrN3O4+ and a molecular weight of 437.31 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
PubChem CID7060329
Molecular FormulaC19H23BrN3O4+
Molecular Weight437.31 g/mol
Exact Mass436.09
IUPAC Name1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
SMILESCOc1cc(OC)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br
InChIInChI=1S/C19H22BrN3O4/c1-26-18-12-19(27-2)17(20)11-14(18)13-21-7-9-22(10-8-21)15-3-5-16(6-4-15)23(24)25/h3-6,11-12H,7-10,13H2,1-2H3/p+1
InChIKeyIWLALFYWUCNQDL-UHFFFAOYSA-O
XLogP2.28
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7060345
1-[(4-bromo-2-fluorophenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 8590676
1-[(5-methyl-2-phenylfuran-3-yl)methyl]-4-(4-nitrophenyl)piperazin-1-ium
CID 7744798
1-(4-nitrophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7060405
1-(4-nitrophenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-4-ium
CID 7060341
1-[4-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]phenyl]ethanone
CID 6942423
1-[(2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838017
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
N-(5-chloro-2-methoxyphenyl)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]acetamide
CID 7939536
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-(4-nitrophenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 7060343
2-(4-methylphenyl)-4-[[4-(4-nitrophenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8590734

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium (CID 7060329) is 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is COc1cc(OC)c(C[NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1Br.
What is the InChIKey of 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
The InChIKey is IWLALFYWUCNQDL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H22BrN3O4/c1-26-18-12-19(27-2)17(20)11-14(18)13-21-7-9-22(10-8-21)15-3-5-16(6-4-15)23(24)25/h3-6,11-12H,7-10,13H2,1-2H3/p+1.
What are the key properties of 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium?
1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium has a molecular weight of 437.31 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]-4-(4-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 7060329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).