4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride

C22H21ClN2O6 — CID 44659682

IUPAC4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
SMILESCCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(Nc3ccc(C(=O)O)cc3)c2c1.[Cl-]
InChIInChI=1S/C22H20N2O6.ClH/c1-3-29-21(27)14-7-10-18-16(11-14)19(17(12-23-18)22(28)30-4-2)24-15-8-5-13(6-9-15)20(25)26;/h5-12H,3-4H2,1-2H3,(H,23,24)(H,25,26);1H
InChIKeySQBTYIVZUPDCFS-UHFFFAOYSA-N
MW444.87 g/mol
LogP0.45
Rot. Bonds7

About 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride

4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride (PubChem CID 44659682) has the molecular formula C22H21ClN2O6 and a molecular weight of 444.87 g/mol. Its IUPAC name is 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride.

Molecular Properties

Compound Name4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
PubChem CID44659682
Molecular FormulaC22H21ClN2O6
Molecular Weight444.87 g/mol
Exact Mass444.11
IUPAC Name4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride
SMILESCCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(Nc3ccc(C(=O)O)cc3)c2c1.[Cl-]
InChIInChI=1S/C22H20N2O6.ClH/c1-3-29-21(27)14-7-10-18-16(11-14)19(17(12-23-18)22(28)30-4-2)24-15-8-5-13(6-9-15)20(25)26;/h5-12H,3-4H2,1-2H3,(H,23,24)(H,25,26);1H
InChIKeySQBTYIVZUPDCFS-UHFFFAOYSA-N
XLogP0.45
TPSA116.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate
CID 7085234
ethyl 4-(4-hydroxyanilino)-2-methylquinolin-1-ium-6-carboxylate chloride
CID 44660205
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(4-hydroxyanilino)-8-methylquinolin-1-ium-3-carboxylate chloride
CID 44656077
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
diethyl 4-(4-morpholin-4-ylanilino)quinoline-3,6-dicarboxylate
CID 1190175
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid
CID 1179442
ethyl 4-(4-chloroanilino)-2-methylquinoline-6-carboxylate;hydrochloride
CID 2919127
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride?
The IUPAC name of 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride (CID 44659682) is 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride.
What is the SMILES notation for 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride?
The canonical SMILES for 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride is CCOC(=O)c1ccc2[nH+]cc(C(=O)OCC)c(Nc3ccc(C(=O)O)cc3)c2c1.[Cl-].
What is the InChIKey of 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride?
The InChIKey is SQBTYIVZUPDCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O6.ClH/c1-3-29-21(27)14-7-10-18-16(11-14)19(17(12-23-18)22(28)30-4-2)24-15-8-5-13(6-9-15)20(25)26;/h5-12H,3-4H2,1-2H3,(H,23,24)(H,25,26);1H.
What are the key properties of 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride?
4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride has a molecular weight of 444.87 g/mol, XLogP of 0.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,6-bis(ethoxycarbonyl)quinolin-1-ium-4-yl]amino]benzoic acid chloride is sourced from PubChem (CID 44659682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).