(6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

C22H35N3O+2 — CID 5073690

IUPAC(6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESCCCCc1ccc2[nH]c(C)c(C[NH+](C)C3CC[NH+](C)CC3)c(=O)c2c1
InChIInChI=1S/C22H33N3O/c1-5-6-7-17-8-9-21-19(14-17)22(26)20(16(2)23-21)15-25(4)18-10-12-24(3)13-11-18/h8-9,14,18H,5-7,10-13,15H2,1-4H3,(H,23,26)/p+2
InChIKeyWNLPAFILETVHBK-UHFFFAOYSA-P
MW357.54 g/mol
LogP0.87
Rot. Bonds6

About (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium

(6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (PubChem CID 5073690) has the molecular formula C22H35N3O+2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.

Molecular Properties

Compound Name(6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
PubChem CID5073690
Molecular FormulaC22H35N3O+2
Molecular Weight357.54 g/mol
Exact Mass357.28
IUPAC Name(6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium
SMILESCCCCc1ccc2[nH]c(C)c(C[NH+](C)C3CC[NH+](C)CC3)c(=O)c2c1
InChIInChI=1S/C22H33N3O/c1-5-6-7-17-8-9-21-19(14-17)22(26)20(16(2)23-21)15-25(4)18-10-12-24(3)13-11-18/h8-9,14,18H,5-7,10-13,15H2,1-4H3,(H,23,26)/p+2
InChIKeyWNLPAFILETVHBK-UHFFFAOYSA-P
XLogP0.87
TPSA41.74 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The IUPAC name of (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium (CID 5073690) is (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium.
What is the SMILES notation for (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The canonical SMILES for (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is CCCCc1ccc2[nH]c(C)c(C[NH+](C)C3CC[NH+](C)CC3)c(=O)c2c1.
What is the InChIKey of (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
The InChIKey is WNLPAFILETVHBK-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H33N3O/c1-5-6-7-17-8-9-21-19(14-17)22(26)20(16(2)23-21)15-25(4)18-10-12-24(3)13-11-18/h8-9,14,18H,5-7,10-13,15H2,1-4H3,(H,23,26)/p+2.
What are the key properties of (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium?
(6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium has a molecular weight of 357.54 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butyl-2-methyl-4-oxo-1H-quinolin-3-yl)methyl-methyl-(1-methylpiperidin-1-ium-4-yl)azanium is sourced from PubChem (CID 5073690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).