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

C23H20INO — CID 139256167

IUPAC2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide
SMILESCOc1ccc(-[n+]2c(-c3ccccc3)cc3ccccc3c2C)cc1.[I-]
InChIInChI=1S/C23H20NO.HI/c1-17-22-11-7-6-10-19(22)16-23(18-8-4-3-5-9-18)24(17)20-12-14-21(25-2)15-13-20;/h3-16H,1-2H3;1H/q+1;/p-1
InChIKeyGCQUCIPMNDTSKC-UHFFFAOYSA-M
MW453.32 g/mol
LogP2.10
Rot. Bonds3

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

2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide (PubChem CID 139256167) has the molecular formula C23H20INO and a molecular weight of 453.32 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide
PubChem CID139256167
Molecular FormulaC23H20INO
Molecular Weight453.32 g/mol
Exact Mass453.06
IUPAC Name2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide
SMILESCOc1ccc(-[n+]2c(-c3ccccc3)cc3ccccc3c2C)cc1.[I-]
InChIInChI=1S/C23H20NO.HI/c1-17-22-11-7-6-10-19(22)16-23(18-8-4-3-5-9-18)24(17)20-12-14-21(25-2)15-13-20;/h3-16H,1-2H3;1H/q+1;/p-1
InChIKeyGCQUCIPMNDTSKC-UHFFFAOYSA-M
XLogP2.10
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.32
LogP ≤ 52.10
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

1-(4-methoxyphenyl)-2,6-diphenylpyridin-1-ium
CID 12925199
3-ethyl-2-(4-methoxyphenyl)-1-methyl-4-phenylisoquinolin-2-ium iodide
CID 139256163
2-(4-methoxyphenyl)-3-[4-[2-(4-methoxyphenyl)-5-oxido-4-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-4-phenyl-1,3-oxazol-3-ium-5-olate
CID 177453116
3,4,5-tris(4-methoxyphenyl)-2-phenyl-1,3-oxazol-3-ium
CID 154596514
4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate
CID 177472028
ethyl 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium-4-carboxylate bromide
CID 139256138
7-methoxy-1-methyl-3-phenylnaphthalene
CID 53497213
4-(4-methoxyphenyl)-1-methyl-2,6-diphenylpyridin-1-ium
CID 2326756
1-(4-methoxy-3,5-diphenylphenyl)-2,4,6-triphenylpyridin-1-ium
CID 102227143
ethyl 2-(4-methoxyphenyl)-1,3-dimethylisoquinolin-2-ium-4-carboxylate
CID 139256166
2-methoxynaphthalene;2-phenylnaphthalene
CID 173269029
7-methoxy-1-phenylisoquinoline
CID 86087026

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide?
The IUPAC name of 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide (CID 139256167) is 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide?
The canonical SMILES for 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide is COc1ccc(-[n+]2c(-c3ccccc3)cc3ccccc3c2C)cc1.[I-].
What is the InChIKey of 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide?
The InChIKey is GCQUCIPMNDTSKC-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20NO.HI/c1-17-22-11-7-6-10-19(22)16-23(18-8-4-3-5-9-18)24(17)20-12-14-21(25-2)15-13-20;/h3-16H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide?
2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide has a molecular weight of 453.32 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-1-methyl-3-phenylisoquinolin-2-ium iodide is sourced from PubChem (CID 139256167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).