1-methyl-4-phenylisoquinoline;dihydrochloride

C16H15Cl2N — CID 70514561

IUPAC1-methyl-4-phenylisoquinoline;dihydrochloride
SMILESCc1ncc(-c2ccccc2)c2ccccc12.Cl.Cl
InChIInChI=1S/C16H13N.2ClH/c1-12-14-9-5-6-10-15(14)16(11-17-12)13-7-3-2-4-8-13;;/h2-11H,1H3;2*1H
InChIKeyIPYTUSQBUFEIPD-UHFFFAOYSA-N
MW292.21 g/mol
LogP5.05
Rot. Bonds1

About 1-methyl-4-phenylisoquinoline;dihydrochloride

1-methyl-4-phenylisoquinoline;dihydrochloride (PubChem CID 70514561) has the molecular formula C16H15Cl2N and a molecular weight of 292.21 g/mol. Its IUPAC name is 1-methyl-4-phenylisoquinoline;dihydrochloride.

Molecular Properties

Compound Name1-methyl-4-phenylisoquinoline;dihydrochloride
PubChem CID70514561
Molecular FormulaC16H15Cl2N
Molecular Weight292.21 g/mol
Exact Mass291.06
IUPAC Name1-methyl-4-phenylisoquinoline;dihydrochloride
SMILESCc1ncc(-c2ccccc2)c2ccccc12.Cl.Cl
InChIInChI=1S/C16H13N.2ClH/c1-12-14-9-5-6-10-15(14)16(11-17-12)13-7-3-2-4-8-13;;/h2-11H,1H3;2*1H
InChIKeyIPYTUSQBUFEIPD-UHFFFAOYSA-N
XLogP5.05
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.21
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylisoquinoline;dihydrochloride?
The IUPAC name of 1-methyl-4-phenylisoquinoline;dihydrochloride (CID 70514561) is 1-methyl-4-phenylisoquinoline;dihydrochloride.
What is the SMILES notation for 1-methyl-4-phenylisoquinoline;dihydrochloride?
The canonical SMILES for 1-methyl-4-phenylisoquinoline;dihydrochloride is Cc1ncc(-c2ccccc2)c2ccccc12.Cl.Cl.
What is the InChIKey of 1-methyl-4-phenylisoquinoline;dihydrochloride?
The InChIKey is IPYTUSQBUFEIPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N.2ClH/c1-12-14-9-5-6-10-15(14)16(11-17-12)13-7-3-2-4-8-13;;/h2-11H,1H3;2*1H.
What are the key properties of 1-methyl-4-phenylisoquinoline;dihydrochloride?
1-methyl-4-phenylisoquinoline;dihydrochloride has a molecular weight of 292.21 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylisoquinoline;dihydrochloride is sourced from PubChem (CID 70514561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).