1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one

C24H31N2O+ — CID 73352440

IUPAC1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one
SMILESCCCCCn1c(-c2cc[n+](CCCCC)cc2)cc(=O)c2ccccc21
InChIInChI=1S/C24H31N2O/c1-3-5-9-15-25-17-13-20(14-18-25)23-19-24(27)21-11-7-8-12-22(21)26(23)16-10-6-4-2/h7-8,11-14,17-19H,3-6,9-10,15-16H2,1-2H3/q+1
InChIKeyAMJFDNNUJQOECL-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.34
Rot. Bonds9

About 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one

1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one (PubChem CID 73352440) has the molecular formula C24H31N2O+ and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one.

Molecular Properties

Compound Name1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one
PubChem CID73352440
Molecular FormulaC24H31N2O+
Molecular Weight363.53 g/mol
Exact Mass363.24
IUPAC Name1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one
SMILESCCCCCn1c(-c2cc[n+](CCCCC)cc2)cc(=O)c2ccccc21
InChIInChI=1S/C24H31N2O/c1-3-5-9-15-25-17-13-20(14-18-25)23-19-24(27)21-11-7-8-12-22(21)26(23)16-10-6-4-2/h7-8,11-14,17-19H,3-6,9-10,15-16H2,1-2H3/q+1
InChIKeyAMJFDNNUJQOECL-UHFFFAOYSA-N
XLogP5.34
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-undecyl-2-(1-undecylpyridin-1-ium-4-yl)quinolin-4-one bromide
CID 73346361
1-pentyl-2-phenylindole
CID 54214068
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
5,12-dioctylquinolino[2,3-b]acridine-7,14-dione
CID 58900781
9-[10-(4-pyridin-4-ylpyridin-1-ium-1-yl)decyl]carbazole
CID 71416434
benzene;9-octylcarbazole
CID 175067369
2-benzyl-9-hexylpyrido[3,4-b]indol-2-ium
CID 71739540
2-[4-(3-chloropropoxy)phenyl]-1-ethylquinolin-4-one
CID 155669740
5,25-didodecyl-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaen-15-one
CID 67958902
2-[4-[1-(6-carbazol-9-ylhexyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]ethylphosphonic acid
CID 102530596
1-methyl-5-pentylimidazo[4,5-c]quinolin-4-one
CID 11722662

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one?
The IUPAC name of 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one (CID 73352440) is 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one.
What is the SMILES notation for 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one?
The canonical SMILES for 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one is CCCCCn1c(-c2cc[n+](CCCCC)cc2)cc(=O)c2ccccc21.
What is the InChIKey of 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one?
The InChIKey is AMJFDNNUJQOECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O/c1-3-5-9-15-25-17-13-20(14-18-25)23-19-24(27)21-11-7-8-12-22(21)26(23)16-10-6-4-2/h7-8,11-14,17-19H,3-6,9-10,15-16H2,1-2H3/q+1.
What are the key properties of 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one?
1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one has a molecular weight of 363.53 g/mol, XLogP of 5.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-2-(1-pentylpyridin-1-ium-4-yl)quinolin-4-one is sourced from PubChem (CID 73352440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).