4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide

C22H24IN3O — CID 171668999

IUPAC4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide
SMILESCc1ccc2nc(N3CCOCC3)c(/C=C/c3cc[n+](C)cc3)cc2c1.[I-]
InChIInChI=1S/C22H24N3O.HI/c1-17-3-6-21-20(15-17)16-19(5-4-18-7-9-24(2)10-8-18)22(23-21)25-11-13-26-14-12-25;/h3-10,15-16H,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyQGAQTWHGSKHFAX-UHFFFAOYSA-M
MW473.36 g/mol
LogP0.38
Rot. Bonds3

About 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide

4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide (PubChem CID 171668999) has the molecular formula C22H24IN3O and a molecular weight of 473.36 g/mol. Its IUPAC name is 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide.

Molecular Properties

Compound Name4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide
PubChem CID171668999
Molecular FormulaC22H24IN3O
Molecular Weight473.36 g/mol
Exact Mass473.10
IUPAC Name4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide
SMILESCc1ccc2nc(N3CCOCC3)c(/C=C/c3cc[n+](C)cc3)cc2c1.[I-]
InChIInChI=1S/C22H24N3O.HI/c1-17-3-6-21-20(15-17)16-19(5-4-18-7-9-24(2)10-8-18)22(23-21)25-11-13-26-14-12-25;/h3-10,15-16H,11-14H2,1-2H3;1H/q+1;/p-1
InChIKeyQGAQTWHGSKHFAX-UHFFFAOYSA-M
XLogP0.38
TPSA29.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide?
The IUPAC name of 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide (CID 171668999) is 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide.
What is the SMILES notation for 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide?
The canonical SMILES for 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide is Cc1ccc2nc(N3CCOCC3)c(/C=C/c3cc[n+](C)cc3)cc2c1.[I-].
What is the InChIKey of 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide?
The InChIKey is QGAQTWHGSKHFAX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N3O.HI/c1-17-3-6-21-20(15-17)16-19(5-4-18-7-9-24(2)10-8-18)22(23-21)25-11-13-26-14-12-25;/h3-10,15-16H,11-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide?
4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide has a molecular weight of 473.36 g/mol, XLogP of 0.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]quinolin-2-yl]morpholine iodide is sourced from PubChem (CID 171668999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).