4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid

C18H17N2O3+ — CID 1398391

IUPAC4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid
SMILESCOc1cccc2c(Nc3ccc(C(=O)O)cc3)cc(C)[nH+]c12
InChIInChI=1S/C18H16N2O3/c1-11-10-15(14-4-3-5-16(23-2)17(14)19-11)20-13-8-6-12(7-9-13)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p+1
InChIKeyCNFRTPSOHKRZON-UHFFFAOYSA-O
MW309.35 g/mol
LogP3.41
Rot. Bonds4

About 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid

4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid (PubChem CID 1398391) has the molecular formula C18H17N2O3+ and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid
PubChem CID1398391
Molecular FormulaC18H17N2O3+
Molecular Weight309.35 g/mol
Exact Mass309.12
IUPAC Name4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid
SMILESCOc1cccc2c(Nc3ccc(C(=O)O)cc3)cc(C)[nH+]c12
InChIInChI=1S/C18H16N2O3/c1-11-10-15(14-4-3-5-16(23-2)17(14)19-11)20-13-8-6-12(7-9-13)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p+1
InChIKeyCNFRTPSOHKRZON-UHFFFAOYSA-O
XLogP3.41
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,8-dimethylquinolin-1-ium-4-yl)amino]phenol
CID 1391620
4-[(8-bromo-2-methylquinolin-1-ium-4-yl)amino]phenol
CID 1401355
N-(2,4-dimethoxyphenyl)-2,8-dimethylquinolin-1-ium-4-amine
CID 5034037
methyl 4-[(6-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoate
CID 4574013
methyl 4-(3-methoxy-2-methylanilino)benzoate
CID 69185509
4-(5-amino-4-hydroxy-2-methoxyanilino)benzoic acid
CID 144626947
4-hydroxy-8-methoxynaphthalene-2-carboxylic acid
CID 58932978
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
4-(2-propan-2-yloxyanilino)benzoic acid
CID 82535891
2-methyl-N-(4-methylphenyl)benzo[h]quinolin-1-ium-4-amine chloride
CID 75366848
4-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoic acid
CID 2329032
4-(3,4-dimethylanilino)benzoic acid
CID 62230347

Frequently Asked Questions

What is the IUPAC name of 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid (CID 1398391) is 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid is COc1cccc2c(Nc3ccc(C(=O)O)cc3)cc(C)[nH+]c12.
What is the InChIKey of 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid?
The InChIKey is CNFRTPSOHKRZON-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H16N2O3/c1-11-10-15(14-4-3-5-16(23-2)17(14)19-11)20-13-8-6-12(7-9-13)18(21)22/h3-10H,1-2H3,(H,19,20)(H,21,22)/p+1.
What are the key properties of 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid?
4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid has a molecular weight of 309.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-methoxy-2-methylquinolin-1-ium-4-yl)amino]benzoic acid is sourced from PubChem (CID 1398391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).