2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

C17H20IN — CID 13211620

IUPAC2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
SMILESC[N+]1(Cc2ccccc2)CCc2ccccc2C1.[I-]
InChIInChI=1S/C17H20N.HI/c1-18(13-15-7-3-2-4-8-15)12-11-16-9-5-6-10-17(16)14-18;/h2-10H,11-14H2,1H3;1H/q+1;/p-1
InChIKeyGXCPUKCAOWJOLE-UHFFFAOYSA-M
MW365.26 g/mol
LogP0.39
Rot. Bonds2

About 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide (PubChem CID 13211620) has the molecular formula C17H20IN and a molecular weight of 365.26 g/mol. Its IUPAC name is 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide.

Molecular Properties

Compound Name2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
PubChem CID13211620
Molecular FormulaC17H20IN
Molecular Weight365.26 g/mol
Exact Mass365.06
IUPAC Name2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
SMILESC[N+]1(Cc2ccccc2)CCc2ccccc2C1.[I-]
InChIInChI=1S/C17H20N.HI/c1-18(13-15-7-3-2-4-8-15)12-11-16-9-5-6-10-17(16)14-18;/h2-10H,11-14H2,1H3;1H/q+1;/p-1
InChIKeyGXCPUKCAOWJOLE-UHFFFAOYSA-M
XLogP0.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.26
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The IUPAC name of 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide (CID 13211620) is 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide.
What is the SMILES notation for 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The canonical SMILES for 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide is C[N+]1(Cc2ccccc2)CCc2ccccc2C1.[I-].
What is the InChIKey of 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
The InChIKey is GXCPUKCAOWJOLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N.HI/c1-18(13-15-7-3-2-4-8-15)12-11-16-9-5-6-10-17(16)14-18;/h2-10H,11-14H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide?
2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide has a molecular weight of 365.26 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide is sourced from PubChem (CID 13211620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).