4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate

C24H24BrN3O3S — CID 1394942

IUPAC4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate
SMILESCCOc1cc(Br)cc(/C=N/c2ccc([NH+]3CCN(C(=O)c4cccs4)CC3)cc2)c1[O-]
InChIInChI=1S/C24H24BrN3O3S/c1-2-31-21-15-18(25)14-17(23(21)29)16-26-19-5-7-20(8-6-19)27-9-11-28(12-10-27)24(30)22-4-3-13-32-22/h3-8,13-16,29H,2,9-12H2,1H3/b26-16+
InChIKeyGGJHIIJOXVFEAJ-WGOQTCKBSA-N
MW514.45 g/mol
LogP3.41
Rot. Bonds6

About 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate

4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate (PubChem CID 1394942) has the molecular formula C24H24BrN3O3S and a molecular weight of 514.45 g/mol. Its IUPAC name is 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate.

Molecular Properties

Compound Name4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate
PubChem CID1394942
Molecular FormulaC24H24BrN3O3S
Molecular Weight514.45 g/mol
Exact Mass513.07
IUPAC Name4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate
SMILESCCOc1cc(Br)cc(/C=N/c2ccc([NH+]3CCN(C(=O)c4cccs4)CC3)cc2)c1[O-]
InChIInChI=1S/C24H24BrN3O3S/c1-2-31-21-15-18(25)14-17(23(21)29)16-26-19-5-7-20(8-6-19)27-9-11-28(12-10-27)24(30)22-4-3-13-32-22/h3-8,13-16,29H,2,9-12H2,1H3/b26-16+
InChIKeyGGJHIIJOXVFEAJ-WGOQTCKBSA-N
XLogP3.41
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 53.41
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': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate?
The IUPAC name of 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate (CID 1394942) is 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate.
What is the SMILES notation for 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate?
The canonical SMILES for 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate is CCOc1cc(Br)cc(/C=N/c2ccc([NH+]3CCN(C(=O)c4cccs4)CC3)cc2)c1[O-].
What is the InChIKey of 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate?
The InChIKey is GGJHIIJOXVFEAJ-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H24BrN3O3S/c1-2-31-21-15-18(25)14-17(23(21)29)16-26-19-5-7-20(8-6-19)27-9-11-28(12-10-27)24(30)22-4-3-13-32-22/h3-8,13-16,29H,2,9-12H2,1H3/b26-16+.
What are the key properties of 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate?
4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate has a molecular weight of 514.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethoxy-6-[[4-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]phenyl]iminomethyl]phenolate is sourced from PubChem (CID 1394942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).