1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate

C19H31NO4S — CID 87063688

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate
SMILESCCCCCCCCC(CN1CCc2ccccc2C1)OS(=O)(=O)O
InChIInChI=1S/C19H31NO4S/c1-2-3-4-5-6-7-12-19(24-25(21,22)23)16-20-14-13-17-10-8-9-11-18(17)15-20/h8-11,19H,2-7,12-16H2,1H3,(H,21,22,23)
InChIKeyKNSGYSDYFPVRQU-UHFFFAOYSA-N
MW369.53 g/mol
LogP3.98
Rot. Bonds11

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate

1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate (PubChem CID 87063688) has the molecular formula C19H31NO4S and a molecular weight of 369.53 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate
PubChem CID87063688
Molecular FormulaC19H31NO4S
Molecular Weight369.53 g/mol
Exact Mass369.20
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate
SMILESCCCCCCCCC(CN1CCc2ccccc2C1)OS(=O)(=O)O
InChIInChI=1S/C19H31NO4S/c1-2-3-4-5-6-7-12-19(24-25(21,22)23)16-20-14-13-17-10-8-9-11-18(17)15-20/h8-11,19H,2-7,12-16H2,1H3,(H,21,22,23)
InChIKeyKNSGYSDYFPVRQU-UHFFFAOYSA-N
XLogP3.98
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate
CID 86590894
[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
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
CID 158221381
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
dodecan-5-yl hydrogen sulfate;zinc
CID 174762801
decan-3-yl hydrogen sulfate
CID 88755449
1-hydroxyhenicosan-3-yl hydrogen sulfate
CID 150445681
2-(2-decoxyethyl)-3,4-dihydro-1H-isoquinoline
CID 133083999
dimethyl(2-sulfooxydodecyl)sulfanium
CID 134927998

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate (CID 87063688) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate is CCCCCCCCC(CN1CCc2ccccc2C1)OS(=O)(=O)O.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate?
The InChIKey is KNSGYSDYFPVRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO4S/c1-2-3-4-5-6-7-12-19(24-25(21,22)23)16-20-14-13-17-10-8-9-11-18(17)15-20/h8-11,19H,2-7,12-16H2,1H3,(H,21,22,23).
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate?
1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate has a molecular weight of 369.53 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate is sourced from PubChem (CID 87063688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).