6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one

C21H31N2O2+ — CID 4048580

IUPAC6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
SMILESCCCCOc1ccc2[nH]c(C)c(C[NH+]3CCCCC3C)c(=O)c2c1
InChIInChI=1S/C21H30N2O2/c1-4-5-12-25-17-9-10-20-18(13-17)21(24)19(16(3)22-20)14-23-11-7-6-8-15(23)2/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,22,24)/p+1
InChIKeyNRCFHJWSSITGIB-UHFFFAOYSA-O
MW343.49 g/mol
LogP2.97
Rot. Bonds6

About 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one

6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one (PubChem CID 4048580) has the molecular formula C21H31N2O2+ and a molecular weight of 343.49 g/mol. Its IUPAC name is 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
PubChem CID4048580
Molecular FormulaC21H31N2O2+
Molecular Weight343.49 g/mol
Exact Mass343.24
IUPAC Name6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
SMILESCCCCOc1ccc2[nH]c(C)c(C[NH+]3CCCCC3C)c(=O)c2c1
InChIInChI=1S/C21H30N2O2/c1-4-5-12-25-17-9-10-20-18(13-17)21(24)19(16(3)22-20)14-23-11-7-6-8-15(23)2/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,22,24)/p+1
InChIKeyNRCFHJWSSITGIB-UHFFFAOYSA-O
XLogP2.97
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one?
The IUPAC name of 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one (CID 4048580) is 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one is CCCCOc1ccc2[nH]c(C)c(C[NH+]3CCCCC3C)c(=O)c2c1.
What is the InChIKey of 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one?
The InChIKey is NRCFHJWSSITGIB-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H30N2O2/c1-4-5-12-25-17-9-10-20-18(13-17)21(24)19(16(3)22-20)14-23-11-7-6-8-15(23)2/h9-10,13,15H,4-8,11-12,14H2,1-3H3,(H,22,24)/p+1.
What are the key properties of 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one?
6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one has a molecular weight of 343.49 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-2-methyl-3-[(2-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one is sourced from PubChem (CID 4048580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).