ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride

C19H19ClN2O3 — CID 44656077

IUPACethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride
SMILESCCOC(=O)c1c[nH+]c2c(C)cccc2c1Nc1ccc(O)cc1.[Cl-]
InChIInChI=1S/C19H18N2O3.ClH/c1-3-24-19(23)16-11-20-17-12(2)5-4-6-15(17)18(16)21-13-7-9-14(22)10-8-13;/h4-11,22H,3H2,1-2H3,(H,20,21);1H
InChIKeyRTKCRQUIPKDDCX-UHFFFAOYSA-N
MW358.83 g/mol
LogP0.59
Rot. Bonds4

About ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride

ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride (PubChem CID 44656077) has the molecular formula C19H19ClN2O3 and a molecular weight of 358.83 g/mol. Its IUPAC name is ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride.

Molecular Properties

Compound Nameethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride
PubChem CID44656077
Molecular FormulaC19H19ClN2O3
Molecular Weight358.83 g/mol
Exact Mass358.11
IUPAC Nameethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride
SMILESCCOC(=O)c1c[nH+]c2c(C)cccc2c1Nc1ccc(O)cc1.[Cl-]
InChIInChI=1S/C19H18N2O3.ClH/c1-3-24-19(23)16-11-20-17-12(2)5-4-6-15(17)18(16)21-13-7-9-14(22)10-8-13;/h4-11,22H,3H2,1-2H3,(H,20,21);1H
InChIKeyRTKCRQUIPKDDCX-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

ethyl 6-chloro-4-(3-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate
CID 4694024
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
3-O-ethyl 8-O-methyl 4-(4-hydroxyanilino)quinoline-3,8-dicarboxylate
CID 1191451
4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
CID 44659682
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-7,8-dimethylquinolin-1-ium-3-carboxylate
CID 6930159
ethyl 4-(4-acetamidoanilino)quinoline-3-carboxylate
CID 66715927
ethyl 8-chloro-4-(4-methylanilino)quinoline-3-carboxylate
CID 709130
ethyl 4-(benzylamino)-7-chloro-8-methylquinolin-1-ium-3-carboxylate
CID 6973001
ethyl 8-chloro-4-(4-ethoxyanilino)quinoline-3-carboxylate
CID 1181319
ethyl 4-anilino-8-chloroquinoline-3-carboxylate
CID 728783
ethyl 8-cyano-4-(4-ethoxycarbonylanilino)quinoline-3-carboxylate
CID 17016669

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride?
The IUPAC name of ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride (CID 44656077) is ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride.
What is the SMILES notation for ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride?
The canonical SMILES for ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride is CCOC(=O)c1c[nH+]c2c(C)cccc2c1Nc1ccc(O)cc1.[Cl-].
What is the InChIKey of ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride?
The InChIKey is RTKCRQUIPKDDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.ClH/c1-3-24-19(23)16-11-20-17-12(2)5-4-6-15(17)18(16)21-13-7-9-14(22)10-8-13;/h4-11,22H,3H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride?
ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-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)-8-methylquinolin-1-ium-3-carboxylate chloride is sourced from PubChem (CID 44656077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).