5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide

C24H31IN2O3 — CID 3061014

IUPAC5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide
SMILESC[N+]1(CC(O)COc2cccc3c2CCC(=O)N3)CCC(c2ccccc2)CC1.[I-]
InChIInChI=1S/C24H30N2O3.HI/c1-26(14-12-19(13-15-26)18-6-3-2-4-7-18)16-20(27)17-29-23-9-5-8-22-21(23)10-11-24(28)25-22;/h2-9,19-20,27H,10-17H2,1H3;1H
InChIKeyMZKLZEDHPGATAW-UHFFFAOYSA-N
MW522.43 g/mol
LogP0.34
Rot. Bonds6

About 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide

5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide (PubChem CID 3061014) has the molecular formula C24H31IN2O3 and a molecular weight of 522.43 g/mol. Its IUPAC name is 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide.

Molecular Properties

Compound Name5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide
PubChem CID3061014
Molecular FormulaC24H31IN2O3
Molecular Weight522.43 g/mol
Exact Mass522.14
IUPAC Name5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide
SMILESC[N+]1(CC(O)COc2cccc3c2CCC(=O)N3)CCC(c2ccccc2)CC1.[I-]
InChIInChI=1S/C24H30N2O3.HI/c1-26(14-12-19(13-15-26)18-6-3-2-4-7-18)16-20(27)17-29-23-9-5-8-22-21(23)10-11-24(28)25-22;/h2-9,19-20,27H,10-17H2,1H3;1H
InChIKeyMZKLZEDHPGATAW-UHFFFAOYSA-N
XLogP0.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide?
The IUPAC name of 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide (CID 3061014) is 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide.
What is the SMILES notation for 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide?
The canonical SMILES for 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide is C[N+]1(CC(O)COc2cccc3c2CCC(=O)N3)CCC(c2ccccc2)CC1.[I-].
What is the InChIKey of 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide?
The InChIKey is MZKLZEDHPGATAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O3.HI/c1-26(14-12-19(13-15-26)18-6-3-2-4-7-18)16-20(27)17-29-23-9-5-8-22-21(23)10-11-24(28)25-22;/h2-9,19-20,27H,10-17H2,1H3;1H.
What are the key properties of 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide?
5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide has a molecular weight of 522.43 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-3-(1-methyl-4-phenylpiperidin-1-ium-1-yl)propoxy]-3,4-dihydro-1H-quinolin-2-one iodide is sourced from PubChem (CID 3061014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).