[(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium

C17H30N2O+2 — CID 9169655

IUPAC[(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
SMILESCCC[NH+](CCC)[C@H]1C[NH2+]Cc2cc(OCC)ccc21
InChIInChI=1S/C17H28N2O/c1-4-9-19(10-5-2)17-13-18-12-14-11-15(20-6-3)7-8-16(14)17/h7-8,11,17-18H,4-6,9-10,12-13H2,1-3H3/p+2/t17-/m0/s1
InChIKeyIMSXEDIIELSPSP-KRWDZBQOSA-P
MW278.44 g/mol
LogP0.91
Rot. Bonds7

About [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium

[(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium (PubChem CID 9169655) has the molecular formula C17H30N2O+2 and a molecular weight of 278.44 g/mol. Its IUPAC name is [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium.

Molecular Properties

Compound Name[(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
PubChem CID9169655
Molecular FormulaC17H30N2O+2
Molecular Weight278.44 g/mol
Exact Mass278.23
IUPAC Name[(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
SMILESCCC[NH+](CCC)[C@H]1C[NH2+]Cc2cc(OCC)ccc21
InChIInChI=1S/C17H28N2O/c1-4-9-19(10-5-2)17-13-18-12-14-11-15(20-6-3)7-8-16(14)17/h7-8,11,17-18H,4-6,9-10,12-13H2,1-3H3/p+2/t17-/m0/s1
InChIKeyIMSXEDIIELSPSP-KRWDZBQOSA-P
XLogP0.91
TPSA30.28 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium with MolForge

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Related Compounds

[(4S)-7-methoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium
CID 9169359
(4S)-7-ethoxy-4-(4-ethylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169677
(4S)-6-ethoxy-4-(4-methylpiperazine-1,4-diium-1-yl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169599
1-chloro-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 164664996
(1S)-5-ethoxy-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 70817218
1-bromo-3-ethoxybenzene;ethane
CID 143900364
(4R)-7-ethoxy-3,4-dihydro-1H-isochromen-4-amine
CID 131221796
5-ethoxy-2-methyl-2,3-dihydro-1H-indole
CID 21441430
5-ethoxy-2,3-dihydro-1H-inden-2-amine
CID 90944154
(4R)-7-ethoxy-N,N-dipropyl-1,2,3,4-tetrahydroisoquinolin-4-amine
CID 9169656
(4S)-7-methoxy-4-pyrrolidin-1-ium-1-yl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 9169427
1-(2,5-dimethylphenyl)-6-ethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3997787

Frequently Asked Questions

What is the IUPAC name of [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium?
The IUPAC name of [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium (CID 9169655) is [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium.
What is the SMILES notation for [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium?
The canonical SMILES for [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium is CCC[NH+](CCC)[C@H]1C[NH2+]Cc2cc(OCC)ccc21.
What is the InChIKey of [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium?
The InChIKey is IMSXEDIIELSPSP-KRWDZBQOSA-P. The full InChI is InChI=1S/C17H28N2O/c1-4-9-19(10-5-2)17-13-18-12-14-11-15(20-6-3)7-8-16(14)17/h7-8,11,17-18H,4-6,9-10,12-13H2,1-3H3/p+2/t17-/m0/s1.
What are the key properties of [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium?
[(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium has a molecular weight of 278.44 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-7-ethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-4-yl]-dipropylazanium is sourced from PubChem (CID 9169655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).