ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

C19H24BrNO4 — CID 66631477

IUPACethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1Br
InChIInChI=1S/C19H24BrNO4/c1-7-24-18(22)17(25-19(4,5)6)15-11(2)10-14-13(16(15)20)9-8-12(3)21(14)23/h8-10,17H,7H2,1-6H3/t17-/m0/s1
InChIKeyYSMVOFNHWPFENE-KRWDZBQOSA-N
MW410.31 g/mol
LogP4.27
Rot. Bonds4

About ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 66631477) has the molecular formula C19H24BrNO4 and a molecular weight of 410.31 g/mol. Its IUPAC name is ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID66631477
Molecular FormulaC19H24BrNO4
Molecular Weight410.31 g/mol
Exact Mass409.09
IUPAC Nameethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1Br
InChIInChI=1S/C19H24BrNO4/c1-7-24-18(22)17(25-19(4,5)6)15-11(2)10-14-13(16(15)20)9-8-12(3)21(14)23/h8-10,17H,7H2,1-6H3/t17-/m0/s1
InChIKeyYSMVOFNHWPFENE-KRWDZBQOSA-N
XLogP4.27
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 66631477) is ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2c(ccc(C)[n+]2[O-])c1Br.
What is the InChIKey of ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is YSMVOFNHWPFENE-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H24BrNO4/c1-7-24-18(22)17(25-19(4,5)6)15-11(2)10-14-13(16(15)20)9-8-12(3)21(14)23/h8-10,17H,7H2,1-6H3/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 410.31 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(5-bromo-2,7-dimethyl-1-oxidoquinolin-1-ium-6-yl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 66631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).