(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium

C21H33N2O2+ — CID 3433637

IUPAC(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium
SMILESCCCCOc1ccc2[nH]c(C)c(C[NH+](CC)CCCC)c(=O)c2c1
InChIInChI=1S/C21H32N2O2/c1-5-8-12-23(7-3)15-19-16(4)22-20-11-10-17(25-13-9-6-2)14-18(20)21(19)24/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24)/p+1
InChIKeyNQNHYJNHDLSUFR-UHFFFAOYSA-O
MW345.51 g/mol
LogP3.22
Rot. Bonds10

About (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium

(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium (PubChem CID 3433637) has the molecular formula C21H33N2O2+ and a molecular weight of 345.51 g/mol. Its IUPAC name is (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium.

Molecular Properties

Compound Name(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium
PubChem CID3433637
Molecular FormulaC21H33N2O2+
Molecular Weight345.51 g/mol
Exact Mass345.25
IUPAC Name(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium
SMILESCCCCOc1ccc2[nH]c(C)c(C[NH+](CC)CCCC)c(=O)c2c1
InChIInChI=1S/C21H32N2O2/c1-5-8-12-23(7-3)15-19-16(4)22-20-11-10-17(25-13-9-6-2)14-18(20)21(19)24/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24)/p+1
InChIKeyNQNHYJNHDLSUFR-UHFFFAOYSA-O
XLogP3.22
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(6-bromo-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium
CID 5076053
butyl-ethyl-[(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
CID 3627893
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
dibutyl-[[6-(diethylamino)-2-methyl-4-oxo-1H-quinolin-3-yl]methyl]azanium
CID 4250199
dibutyl-[(6-methoxycarbonyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl]azanium
CID 6995828
6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile
CID 82245502
(6-fluoro-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-dipropylazanium
CID 3557128
6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 4048580
2-octoxy-10H-acridin-9-one
CID 611041
3-ethyl-2-methyl-6-(2,2,2-trifluoroethoxy)-1H-quinolin-4-one
CID 60999159
3-[[butyl(methyl)amino]methyl]-2-methyl-6-phenylmethoxy-1H-quinolin-4-one
CID 2240325

Frequently Asked Questions

What is the IUPAC name of (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium?
The IUPAC name of (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium (CID 3433637) is (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium.
What is the SMILES notation for (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium?
The canonical SMILES for (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium is CCCCOc1ccc2[nH]c(C)c(C[NH+](CC)CCCC)c(=O)c2c1.
What is the InChIKey of (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium?
The InChIKey is NQNHYJNHDLSUFR-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H32N2O2/c1-5-8-12-23(7-3)15-19-16(4)22-20-11-10-17(25-13-9-6-2)14-18(20)21(19)24/h10-11,14H,5-9,12-13,15H2,1-4H3,(H,22,24)/p+1.
What are the key properties of (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium?
(6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium has a molecular weight of 345.51 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butoxy-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-butyl-ethylazanium is sourced from PubChem (CID 3433637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).