1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide

C21H25IN2 — CID 70302559

IUPAC1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide
SMILESCC1=NCCc2ccccc21.CC1=[N+](C)CCc2ccccc21.[I-]
InChIInChI=1S/C11H14N.C10H11N.HI/c1-9-11-6-4-3-5-10(11)7-8-12(9)2;1-8-10-5-3-2-4-9(10)6-7-11-8;/h3-6H,7-8H2,1-2H3;2-5H,6-7H2,1H3;1H/q+1;;/p-1
InChIKeyYEIPWRWNECXERC-UHFFFAOYSA-M
MW432.35 g/mol
LogP0.75
Rot. Bonds

About 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide

1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide (PubChem CID 70302559) has the molecular formula C21H25IN2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide.

Molecular Properties

Compound Name1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide
PubChem CID70302559
Molecular FormulaC21H25IN2
Molecular Weight432.35 g/mol
Exact Mass432.11
IUPAC Name1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide
SMILESCC1=NCCc2ccccc21.CC1=[N+](C)CCc2ccccc21.[I-]
InChIInChI=1S/C11H14N.C10H11N.HI/c1-9-11-6-4-3-5-10(11)7-8-12(9)2;1-8-10-5-3-2-4-9(10)6-7-11-8;/h3-6H,7-8H2,1-2H3;2-5H,6-7H2,1H3;1H/q+1;;/p-1
InChIKeyYEIPWRWNECXERC-UHFFFAOYSA-M
XLogP0.75
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide?
The IUPAC name of 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide (CID 70302559) is 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide.
What is the SMILES notation for 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide?
The canonical SMILES for 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide is CC1=NCCc2ccccc21.CC1=[N+](C)CCc2ccccc21.[I-].
What is the InChIKey of 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide?
The InChIKey is YEIPWRWNECXERC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N.C10H11N.HI/c1-9-11-6-4-3-5-10(11)7-8-12(9)2;1-8-10-5-3-2-4-9(10)6-7-11-8;/h3-6H,7-8H2,1-2H3;2-5H,6-7H2,1H3;1H/q+1;;/p-1.
What are the key properties of 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide?
1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide has a molecular weight of 432.35 g/mol, XLogP of 0.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3,4-dihydroisoquinolin-2-ium;1-methyl-3,4-dihydroisoquinoline;iodide is sourced from PubChem (CID 70302559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).