ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride

C19H19ClN2O3 — CID 44660205

IUPACethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride
SMILESCCOC(=O)c1ccc2[nH+]c(C)cc(Nc3ccc(O)cc3)c2c1.[Cl-]
InChIInChI=1S/C19H18N2O3.ClH/c1-3-24-19(23)13-4-9-17-16(11-13)18(10-12(2)20-17)21-14-5-7-15(22)8-6-14;/h4-11,22H,3H2,1-2H3,(H,20,21);1H
InChIKeyFLIHINJAWTUANJ-UHFFFAOYSA-N
MW358.83 g/mol
LogP0.59
Rot. Bonds4

About ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride

ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride (PubChem CID 44660205) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride
PubChem CID44660205
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Nameethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride
SMILESCCOC(=O)c1ccc2[nH+]c(C)cc(Nc3ccc(O)cc3)c2c1.[Cl-]
InChIInChI=1S/C19H18N2O3.ClH/c1-3-24-19(23)13-4-9-17-16(11-13)18(10-12(2)20-17)21-14-5-7-15(22)8-6-14;/h4-11,22H,3H2,1-2H3,(H,20,21);1H
InChIKeyFLIHINJAWTUANJ-UHFFFAOYSA-N
XLogP0.59
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride
CID 44656656
4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
CID 44659682
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate
CID 58170411
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
ethanol;ethyl 4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylate;4-(5-hydroxy-2-methylanilino)quinoline-6-carboxylic acid
CID 162050100
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791
ethyl 3-amino-4-(4-methylsulfanylanilino)benzoate
CID 61306674
ethyl 3-amino-4-(4-propan-2-ylanilino)benzoate
CID 100625271
ethyl 4-[(2,8-dimethylquinolin-4-yl)amino]benzoate
CID 715750
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
ethyl 4-[(6-fluoroquinolin-4-yl)amino]benzoate
CID 39850527

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride?
The IUPAC name of ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride (CID 44660205) is ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride.
What is the SMILES notation for ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride?
The canonical SMILES for ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride is CCOC(=O)c1ccc2[nH+]c(C)cc(Nc3ccc(O)cc3)c2c1.[Cl-].
What is the InChIKey of ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride?
The InChIKey is FLIHINJAWTUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.ClH/c1-3-24-19(23)13-4-9-17-16(11-13)18(10-12(2)20-17)21-14-5-7-15(22)8-6-14;/h4-11,22H,3H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride?
ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride has a molecular weight of 358.83 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride is sourced from PubChem (CID 44660205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).