methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide

C20H20INO2 — CID 134821112

IUPACmethyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide
SMILESCOC(=O)CCc1cc2ccccc2[n+](Cc2ccccc2)c1.[I-]
InChIInChI=1S/C20H20NO2.HI/c1-23-20(22)12-11-17-13-18-9-5-6-10-19(18)21(15-17)14-16-7-3-2-4-8-16;/h2-10,13,15H,11-12,14H2,1H3;1H/q+1;/p-1
InChIKeyIGRHKJHPCKBAKQ-UHFFFAOYSA-M
MW433.29 g/mol
LogP0.29
Rot. Bonds5

About methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide

methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide (PubChem CID 134821112) has the molecular formula C20H20INO2 and a molecular weight of 433.29 g/mol. Its IUPAC name is methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide.

Molecular Properties

Compound Namemethyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide
PubChem CID134821112
Molecular FormulaC20H20INO2
Molecular Weight433.29 g/mol
Exact Mass433.05
IUPAC Namemethyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide
SMILESCOC(=O)CCc1cc2ccccc2[n+](Cc2ccccc2)c1.[I-]
InChIInChI=1S/C20H20NO2.HI/c1-23-20(22)12-11-17-13-18-9-5-6-10-19(18)21(15-17)14-16-7-3-2-4-8-16;/h2-10,13,15H,11-12,14H2,1H3;1H/q+1;/p-1
InChIKeyIGRHKJHPCKBAKQ-UHFFFAOYSA-M
XLogP0.29
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide?
The IUPAC name of methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide (CID 134821112) is methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide.
What is the SMILES notation for methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide?
The canonical SMILES for methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide is COC(=O)CCc1cc2ccccc2[n+](Cc2ccccc2)c1.[I-].
What is the InChIKey of methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide?
The InChIKey is IGRHKJHPCKBAKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H20NO2.HI/c1-23-20(22)12-11-17-13-18-9-5-6-10-19(18)21(15-17)14-16-7-3-2-4-8-16;/h2-10,13,15H,11-12,14H2,1H3;1H/q+1;/p-1.
What are the key properties of methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide?
methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide has a molecular weight of 433.29 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzylquinolin-1-ium-3-yl)propanoate iodide is sourced from PubChem (CID 134821112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).