[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate

C20H33NO5S — CID 86590894

IUPAC[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate
SMILESCCCCC(CC)COCC(CN1CCc2ccccc2C1)OS(=O)(=O)O
InChIInChI=1S/C20H33NO5S/c1-3-5-8-17(4-2)15-25-16-20(26-27(22,23)24)14-21-12-11-18-9-6-7-10-19(18)13-21/h6-7,9-10,17,20H,3-5,8,11-16H2,1-2H3,(H,22,23,24)
InChIKeyRGSNRPLIQQXINL-UHFFFAOYSA-N
MW399.55 g/mol
LogP3.47
Rot. Bonds12

About [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate (PubChem CID 86590894) has the molecular formula C20H33NO5S and a molecular weight of 399.55 g/mol. Its IUPAC name is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate
PubChem CID86590894
Molecular FormulaC20H33NO5S
Molecular Weight399.55 g/mol
Exact Mass399.21
IUPAC Name[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate
SMILESCCCCC(CC)COCC(CN1CCc2ccccc2C1)OS(=O)(=O)O
InChIInChI=1S/C20H33NO5S/c1-3-5-8-17(4-2)15-25-16-20(26-27(22,23)24)14-21-12-11-18-9-6-7-10-19(18)13-21/h6-7,9-10,17,20H,3-5,8,11-16H2,1-2H3,(H,22,23,24)
InChIKeyRGSNRPLIQQXINL-UHFFFAOYSA-N
XLogP3.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate
CID 87063688
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
CID 158221381
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-3-nonoxyheptan-2-yl] hydrogen sulfate
CID 91120443
1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-2-amine
CID 60854585
bis[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-pentylnonoxy)propyl] sulfate
CID 87405487
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(2-ethylhexoxy)propan-2-ol
CID 143232672
2-ethylhexyl 2,3-dihydroindole-1-carboxylate
CID 54416259
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]propane-1-sulfonamide
CID 111439886
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
[(2R)-2-ethylhexyl] hydrogen sulfate
CID 5496779

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate?
The IUPAC name of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate (CID 86590894) is [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate.
What is the SMILES notation for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate?
The canonical SMILES for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate is CCCCC(CC)COCC(CN1CCc2ccccc2C1)OS(=O)(=O)O.
What is the InChIKey of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate?
The InChIKey is RGSNRPLIQQXINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO5S/c1-3-5-8-17(4-2)15-25-16-20(26-27(22,23)24)14-21-12-11-18-9-6-7-10-19(18)13-21/h6-7,9-10,17,20H,3-5,8,11-16H2,1-2H3,(H,22,23,24).
What are the key properties of [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate?
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate has a molecular weight of 399.55 g/mol, XLogP of 3.47, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate is sourced from PubChem (CID 86590894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).