2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide

C22H19ClIN — CID 10600018

IUPAC2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide
SMILESClc1cccc(C2=[N+](Cc3ccccc3)CCc3ccccc32)c1.[I-]
InChIInChI=1S/C22H19ClN.HI/c23-20-11-6-10-19(15-20)22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17;/h1-12,15H,13-14,16H2;1H/q+1;/p-1
InChIKeyTWQIOAFZPLLKPK-UHFFFAOYSA-M
MW459.76 g/mol
LogP1.95
Rot. Bonds3

About 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide

2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide (PubChem CID 10600018) has the molecular formula C22H19ClIN and a molecular weight of 459.76 g/mol. Its IUPAC name is 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide
PubChem CID10600018
Molecular FormulaC22H19ClIN
Molecular Weight459.76 g/mol
Exact Mass459.03
IUPAC Name2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide
SMILESClc1cccc(C2=[N+](Cc3ccccc3)CCc3ccccc32)c1.[I-]
InChIInChI=1S/C22H19ClN.HI/c23-20-11-6-10-19(15-20)22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17;/h1-12,15H,13-14,16H2;1H/q+1;/p-1
InChIKeyTWQIOAFZPLLKPK-UHFFFAOYSA-M
XLogP1.95
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.76
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide?
The IUPAC name of 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide (CID 10600018) is 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide.
What is the SMILES notation for 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide?
The canonical SMILES for 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide is Clc1cccc(C2=[N+](Cc3ccccc3)CCc3ccccc32)c1.[I-].
What is the InChIKey of 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide?
The InChIKey is TWQIOAFZPLLKPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H19ClN.HI/c23-20-11-6-10-19(15-20)22-21-12-5-4-9-18(21)13-14-24(22)16-17-7-2-1-3-8-17;/h1-12,15H,13-14,16H2;1H/q+1;/p-1.
What are the key properties of 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide?
2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide has a molecular weight of 459.76 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-chlorophenyl)-3,4-dihydroisoquinolin-2-ium iodide is sourced from PubChem (CID 10600018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).