3,3,4,4-tetramethylisoquinoline

C13H17N — CID 126572642

IUPAC3,3,4,4-tetramethylisoquinoline
SMILESCC1(C)N=Cc2ccccc2C1(C)C
InChIInChI=1S/C13H17N/c1-12(2)11-8-6-5-7-10(11)9-14-13(12,3)4/h5-9H,1-4H3
InChIKeyQJJMURYZSCGJMB-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.18
Rot. Bonds

About 3,3,4,4-tetramethylisoquinoline

3,3,4,4-tetramethylisoquinoline (PubChem CID 126572642) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 3,3,4,4-tetramethylisoquinoline.

Molecular Properties

Compound Name3,3,4,4-tetramethylisoquinoline
PubChem CID126572642
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name3,3,4,4-tetramethylisoquinoline
SMILESCC1(C)N=Cc2ccccc2C1(C)C
InChIInChI=1S/C13H17N/c1-12(2)11-8-6-5-7-10(11)9-14-13(12,3)4/h5-9H,1-4H3
InChIKeyQJJMURYZSCGJMB-UHFFFAOYSA-N
XLogP3.18
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4-tetramethylisoquinoline?
The IUPAC name of 3,3,4,4-tetramethylisoquinoline (CID 126572642) is 3,3,4,4-tetramethylisoquinoline.
What is the SMILES notation for 3,3,4,4-tetramethylisoquinoline?
The canonical SMILES for 3,3,4,4-tetramethylisoquinoline is CC1(C)N=Cc2ccccc2C1(C)C.
What is the InChIKey of 3,3,4,4-tetramethylisoquinoline?
The InChIKey is QJJMURYZSCGJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-12(2)11-8-6-5-7-10(11)9-14-13(12,3)4/h5-9H,1-4H3.
What are the key properties of 3,3,4,4-tetramethylisoquinoline?
3,3,4,4-tetramethylisoquinoline has a molecular weight of 187.29 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetramethylisoquinoline is sourced from PubChem (CID 126572642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).