2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide

C23H24IN3O3 — CID 118736710

IUPAC2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
SMILESC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)cc(N2CCCCC2)c2ccccc21.[I-]
InChIInChI=1S/C23H23N3O3.HI/c1-24-18(10-9-17-15-19(26(28)29)11-12-23(17)27)16-22(25-13-5-2-6-14-25)20-7-3-4-8-21(20)24;/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3;1H
InChIKeyDRTBXSMADVSCHE-UHFFFAOYSA-N
MW517.37 g/mol
LogP1.44
Rot. Bonds4

About 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide

2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide (PubChem CID 118736710) has the molecular formula C23H24IN3O3 and a molecular weight of 517.37 g/mol. Its IUPAC name is 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide.

Molecular Properties

Compound Name2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
PubChem CID118736710
Molecular FormulaC23H24IN3O3
Molecular Weight517.37 g/mol
Exact Mass517.09
IUPAC Name2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide
SMILESC[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)cc(N2CCCCC2)c2ccccc21.[I-]
InChIInChI=1S/C23H23N3O3.HI/c1-24-18(10-9-17-15-19(26(28)29)11-12-23(17)27)16-22(25-13-5-2-6-14-25)20-7-3-4-8-21(20)24;/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3;1H
InChIKeyDRTBXSMADVSCHE-UHFFFAOYSA-N
XLogP1.44
TPSA70.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The IUPAC name of 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide (CID 118736710) is 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide.
What is the SMILES notation for 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The canonical SMILES for 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide is C[n+]1c(/C=C/c2cc([N+](=O)[O-])ccc2O)cc(N2CCCCC2)c2ccccc21.[I-].
What is the InChIKey of 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
The InChIKey is DRTBXSMADVSCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3.HI/c1-24-18(10-9-17-15-19(26(28)29)11-12-23(17)27)16-22(25-13-5-2-6-14-25)20-7-3-4-8-21(20)24;/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3;1H.
What are the key properties of 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide?
2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide has a molecular weight of 517.37 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-methyl-4-piperidin-1-ylquinolin-1-ium-2-yl)ethenyl]-4-nitrophenol iodide is sourced from PubChem (CID 118736710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).