4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride

C19H18ClN3O4 — CID 22694130

IUPAC4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride
SMILESCN(C)c1ccc(Nc2c(C(=O)O)cnc3ccc(C(=O)O)cc23)cc1.Cl
InChIInChI=1S/C19H17N3O4.ClH/c1-22(2)13-6-4-12(5-7-13)21-17-14-9-11(18(23)24)3-8-16(14)20-10-15(17)19(25)26;/h3-10H,1-2H3,(H,20,21)(H,23,24)(H,25,26);1H
InChIKeyZVXOOQYDEJFLBC-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.86
Rot. Bonds5

About 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride

4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride (PubChem CID 22694130) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride
PubChem CID22694130
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride
SMILESCN(C)c1ccc(Nc2c(C(=O)O)cnc3ccc(C(=O)O)cc23)cc1.Cl
InChIInChI=1S/C19H17N3O4.ClH/c1-22(2)13-6-4-12(5-7-13)21-17-14-9-11(18(23)24)3-8-16(14)20-10-15(17)19(25)26;/h3-10H,1-2H3,(H,20,21)(H,23,24)(H,25,26);1H
InChIKeyZVXOOQYDEJFLBC-UHFFFAOYSA-N
XLogP3.86
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(dimethylamino)-4-[4-(dimethylamino)anilino]quinoline-3-carboxylic acid
CID 7719227
6-chloro-4-[4-(dimethylamino)anilino]quinoline-3-carboxylic acid;hydrochloride
CID 20982489
4-(3-acetylanilino)quinoline-3,6-dicarboxylic acid
CID 91206035
4-(4-methylanilino)-6-(methylcarbamoyl)quinoline-3-carboxylic acid
CID 58173125
4-(4-carboxyanilino)quinoline-3-carboxylic acid
CID 7719142
4-(4-fluoroanilino)-6-methoxyquinoline-3-carboxylic acid
CID 7137766
2-[[3-carboxy-6-(dimethylamino)quinolin-4-yl]amino]ethyl-dimethylazanium
CID 7719246
4-[4-(dimethylamino)anilino]-2-methylquinoline-7-carboxylic acid
CID 7138098
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
4-(4-chloroanilino)quinoline-3-carboxylic acid
CID 63537972
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
4-[[4-(4-carboxyanilino)-6-[4-(dimethylamino)phenyl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 90753530

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride?
The IUPAC name of 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride (CID 22694130) is 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride?
The canonical SMILES for 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride is CN(C)c1ccc(Nc2c(C(=O)O)cnc3ccc(C(=O)O)cc23)cc1.Cl.
What is the InChIKey of 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride?
The InChIKey is ZVXOOQYDEJFLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4.ClH/c1-22(2)13-6-4-12(5-7-13)21-17-14-9-11(18(23)24)3-8-16(14)20-10-15(17)19(25)26;/h3-10H,1-2H3,(H,20,21)(H,23,24)(H,25,26);1H.
What are the key properties of 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride?
4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride has a molecular weight of 387.82 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]quinoline-3,6-dicarboxylic acid;hydrochloride is sourced from PubChem (CID 22694130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).