diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium

C13H22N2+2 — CID 9168635

IUPACdiethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium
SMILESCC[NH+](CC)[C@@H]1C[NH2+]Cc2ccccc21
InChIInChI=1S/C13H20N2/c1-3-15(4-2)13-10-14-9-11-7-5-6-8-12(11)13/h5-8,13-14H,3-4,9-10H2,1-2H3/p+2/t13-/m1/s1
InChIKeyBIIIFPBHTGUANM-CYBMUJFWSA-P
MW206.33 g/mol
LogP-0.27
Rot. Bonds3

About diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium

diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium (PubChem CID 9168635) has the molecular formula C13H22N2+2 and a molecular weight of 206.33 g/mol. Its IUPAC name is diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium.

Molecular Properties

Compound Namediethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium
PubChem CID9168635
Molecular FormulaC13H22N2+2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Namediethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium
SMILESCC[NH+](CC)[C@@H]1C[NH2+]Cc2ccccc21
InChIInChI=1S/C13H20N2/c1-3-15(4-2)13-10-14-9-11-7-5-6-8-12(11)13/h5-8,13-14H,3-4,9-10H2,1-2H3/p+2/t13-/m1/s1
InChIKeyBIIIFPBHTGUANM-CYBMUJFWSA-P
XLogP-0.27
TPSA21.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium?
The IUPAC name of diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium (CID 9168635) is diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium.
What is the SMILES notation for diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium?
The canonical SMILES for diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium is CC[NH+](CC)[C@@H]1C[NH2+]Cc2ccccc21.
What is the InChIKey of diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium?
The InChIKey is BIIIFPBHTGUANM-CYBMUJFWSA-P. The full InChI is InChI=1S/C13H20N2/c1-3-15(4-2)13-10-14-9-11-7-5-6-8-12(11)13/h5-8,13-14H,3-4,9-10H2,1-2H3/p+2/t13-/m1/s1.
What are the key properties of diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium?
diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium has a molecular weight of 206.33 g/mol, XLogP of -0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(4S)-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]azanium is sourced from PubChem (CID 9168635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).