dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium

C21H31N2O3+ — CID 6995828

IUPACdibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCCCC[NH+](CCCC)Cc1c(C)[nH]c2ccc(C(=O)OC)cc2c1=O
InChIInChI=1S/C21H30N2O3/c1-5-7-11-23(12-8-6-2)14-18-15(3)22-19-10-9-16(21(25)26-4)13-17(19)20(18)24/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,22,24)/p+1
InChIKeyHVBIJGHVSUPGJF-UHFFFAOYSA-O
MW359.49 g/mol
LogP2.61
Rot. Bonds9

About dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium

dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium (PubChem CID 6995828) has the molecular formula C21H31N2O3+ and a molecular weight of 359.49 g/mol. Its IUPAC name is dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium.

Molecular Properties

Compound Namedibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
PubChem CID6995828
Molecular FormulaC21H31N2O3+
Molecular Weight359.49 g/mol
Exact Mass359.23
IUPAC Namedibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
SMILESCCCC[NH+](CCCC)Cc1c(C)[nH]c2ccc(C(=O)OC)cc2c1=O
InChIInChI=1S/C21H30N2O3/c1-5-7-11-23(12-8-6-2)14-18-15(3)22-19-10-9-16(21(25)26-4)13-17(19)20(18)24/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,22,24)/p+1
InChIKeyHVBIJGHVSUPGJF-UHFFFAOYSA-O
XLogP2.61
TPSA63.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium with MolForge

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Related Compounds

butyl-ethyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
CID 5014178
dibutyl-[(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
CID 4245000
methyl 3-(diethylaminomethyl)-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 730971
(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium
CID 3433637
dibutyl-[[6-(diethylamino)-2-methyl-4-oxo-1H-quinolin-3-yl]methyl]azanium
CID 4250199
(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium
CID 5076053
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791
butyl-ethyl-[(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
CID 3627893
methyl 2-methyl-3-[(4-methylpiperidin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 730962
methyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 4605637
(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-dipropylazanium
CID 3557128
methyl 2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 730968

Frequently Asked Questions

What is the IUPAC name of dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium?
The IUPAC name of dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium (CID 6995828) is dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium.
What is the SMILES notation for dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium?
The canonical SMILES for dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium is CCCC[NH+](CCCC)Cc1c(C)[nH]c2ccc(C(=O)OC)cc2c1=O.
What is the InChIKey of dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium?
The InChIKey is HVBIJGHVSUPGJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O3/c1-5-7-11-23(12-8-6-2)14-18-15(3)22-19-10-9-16(21(25)26-4)13-17(19)20(18)24/h9-10,13H,5-8,11-12,14H2,1-4H3,(H,22,24)/p+1.
What are the key properties of dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium?
dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium has a molecular weight of 359.49 g/mol, XLogP of 2.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium is sourced from PubChem (CID 6995828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).