1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine

C13H20N2 — CID 20825700

IUPAC1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine
SMILES[CH2-][NH+]1CCc2c(CN(C)C)cccc2C1
InChIInChI=1S/C13H20N2/c1-14(2)9-11-5-4-6-12-10-15(3)8-7-13(11)12/h4-6,15H,3,7-10H2,1-2H3
InChIKeyFLTIUNRQJJNYCN-UHFFFAOYSA-N
MW204.32 g/mol
LogP0.48
Rot. Bonds2

About 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine

1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine (PubChem CID 20825700) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine
PubChem CID20825700
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine
SMILES[CH2-][NH+]1CCc2c(CN(C)C)cccc2C1
InChIInChI=1S/C13H20N2/c1-14(2)9-11-5-4-6-12-10-15(3)8-7-13(11)12/h4-6,15H,3,7-10H2,1-2H3
InChIKeyFLTIUNRQJJNYCN-UHFFFAOYSA-N
XLogP0.48
TPSA7.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine?
The IUPAC name of 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine (CID 20825700) is 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine.
What is the SMILES notation for 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine?
The canonical SMILES for 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine is [CH2-][NH+]1CCc2c(CN(C)C)cccc2C1.
What is the InChIKey of 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine?
The InChIKey is FLTIUNRQJJNYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-14(2)9-11-5-4-6-12-10-15(3)8-7-13(11)12/h4-6,15H,3,7-10H2,1-2H3.
What are the key properties of 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine?
1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine has a molecular weight of 204.32 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methanidyl-1,2,3,4-tetrahydroisoquinolin-2-ium-5-yl)-N,N-dimethylmethanamine is sourced from PubChem (CID 20825700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).