3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide

C25H24INO — CID 139256163

IUPAC3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide
SMILESCCc1c(-c2ccccc2)c2ccccc2c(C)[n+]1-c1ccc(OC)cc1.[I-]
InChIInChI=1S/C25H24NO.HI/c1-4-24-25(19-10-6-5-7-11-19)23-13-9-8-12-22(23)18(2)26(24)20-14-16-21(27-3)17-15-20;/h5-17H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyVMQSSHKSJYEARE-UHFFFAOYSA-M
MW481.38 g/mol
LogP2.67
Rot. Bonds4

About 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide

3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide (PubChem CID 139256163) has the molecular formula C25H24INO and a molecular weight of 481.38 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide
PubChem CID139256163
Molecular FormulaC25H24INO
Molecular Weight481.38 g/mol
Exact Mass481.09
IUPAC Name3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide
SMILESCCc1c(-c2ccccc2)c2ccccc2c(C)[n+]1-c1ccc(OC)cc1.[I-]
InChIInChI=1S/C25H24NO.HI/c1-4-24-25(19-10-6-5-7-11-19)23-13-9-8-12-22(23)18(2)26(24)20-14-16-21(27-3)17-15-20;/h5-17H,4H2,1-3H3;1H/q+1;/p-1
InChIKeyVMQSSHKSJYEARE-UHFFFAOYSA-M
XLogP2.67
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.38
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide
CID 139256167
ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide
CID 139256138
ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate
CID 139256166
1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847
2-[2-(3-methoxyphenyl)ethyl]-1-methyl-3,4-diphenylisoquinolin-2-ium
CID 139256182
1-methoxy-4-phenylbenzene;methyloxidanium
CID 144616924
3-methoxy-9-(4-methylphenyl)-10-phenylphenanthrene
CID 154708061
1-(4-methoxyphenyl)-2-methyl-3-phenylindole
CID 102459165
methane;1-methoxy-4-methylbenzene;1-methyl-4-phenylbenzene
CID 160612603
4-ethyl-6-methoxy-2,3-diphenylquinoline
CID 22395291
2,3-dimethoxy-9,10-diphenylphenanthrene
CID 86084534

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide?
The IUPAC name of 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide (CID 139256163) is 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide.
What is the SMILES notation for 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide?
The canonical SMILES for 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide is CCc1c(-c2ccccc2)c2ccccc2c(C)[n+]1-c1ccc(OC)cc1.[I-].
What is the InChIKey of 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide?
The InChIKey is VMQSSHKSJYEARE-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24NO.HI/c1-4-24-25(19-10-6-5-7-11-19)23-13-9-8-12-22(23)18(2)26(24)20-14-16-21(27-3)17-15-20;/h5-17H,4H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide?
3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide has a molecular weight of 481.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide is sourced from PubChem (CID 139256163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).