propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride

C20H20Cl2N2O2 — CID 44656656

IUPACpropyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride
SMILESCCCOC(=O)c1ccc(Nc2cc(C)[nH+]c3ccc(Cl)cc23)cc1.[Cl-]
InChIInChI=1S/C20H19ClN2O2.ClH/c1-3-10-25-20(24)14-4-7-16(8-5-14)23-19-11-13(2)22-18-9-6-15(21)12-17(18)19;/h4-9,11-12H,3,10H2,1-2H3,(H,22,23);1H
InChIKeyQTUDWVDEEPBKBP-UHFFFAOYSA-N
MW391.30 g/mol
LogP1.93
Rot. Bonds5

About propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride

propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride (PubChem CID 44656656) has the molecular formula C20H20Cl2N2O2 and a molecular weight of 391.30 g/mol. Its IUPAC name is propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride.

Molecular Properties

Compound Namepropyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride
PubChem CID44656656
Molecular FormulaC20H20Cl2N2O2
Molecular Weight391.30 g/mol
Exact Mass390.09
IUPAC Namepropyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride
SMILESCCCOC(=O)c1ccc(Nc2cc(C)[nH+]c3ccc(Cl)cc23)cc1.[Cl-]
InChIInChI=1S/C20H19ClN2O2.ClH/c1-3-10-25-20(24)14-4-7-16(8-5-14)23-19-11-13(2)22-18-9-6-15(21)12-17(18)19;/h4-9,11-12H,3,10H2,1-2H3,(H,22,23);1H
InChIKeyQTUDWVDEEPBKBP-UHFFFAOYSA-N
XLogP1.93
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride
CID 44660205
1-[3-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]phenyl]ethanone
CID 3646531
ethyl 4-(2-amino-5-chloroanilino)benzoate
CID 69243688
2-(diethylamino)ethyl 4-[(7-chloroquinolin-4-yl)amino]benzoate
CID 54005492
ethyl 4-(2,5-difluoroanilino)benzoate
CID 82535791
propyl 4-[(2,5-dichlorophenyl)sulfonylamino]benzoate
CID 2842703
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
propyl 4-[(6-methoxy-2-methylquinolin-4-yl)amino]benzoate;hydrochloride
CID 18590567
propyl 4-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzoate
CID 7185050
propyl 4-[[2-[2-(4-chloroanilino)-2-oxoethyl]sulfanylacetyl]amino]benzoate
CID 7732137
methyl 4-[(6-chloro-2-methylquinolin-4-yl)amino]benzoate
CID 696493
propyl 4-[(5-chloro-1-benzofuran-2-carbonyl)amino]benzoate
CID 19240947

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride?
The IUPAC name of propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride (CID 44656656) is propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride.
What is the SMILES notation for propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride?
The canonical SMILES for propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride is CCCOC(=O)c1ccc(Nc2cc(C)[nH+]c3ccc(Cl)cc23)cc1.[Cl-].
What is the InChIKey of propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride?
The InChIKey is QTUDWVDEEPBKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2.ClH/c1-3-10-25-20(24)14-4-7-16(8-5-14)23-19-11-13(2)22-18-9-6-15(21)12-17(18)19;/h4-9,11-12H,3,10H2,1-2H3,(H,22,23);1H.
What are the key properties of propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride?
propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride has a molecular weight of 391.30 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(6-chloro-2-methylquinolin-1-ium-4-yl)amino]benzoate chloride is sourced from PubChem (CID 44656656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).