tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium

C15H20N2OS — CID 175057276

IUPACtert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cccc2cnccc12
InChIInChI=1S/C15H20N2OS/c1-11(17-19(18)15(2,3)4)13-7-5-6-12-10-16-9-8-14(12)13/h5-11,17H,1-4H3
InChIKeySPUSQQNBSMAURA-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.35
Rot. Bonds3

About tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium

tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium (PubChem CID 175057276) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium
PubChem CID175057276
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Nametert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium
SMILESCC(N[S+]([O-])C(C)(C)C)c1cccc2cnccc12
InChIInChI=1S/C15H20N2OS/c1-11(17-19(18)15(2,3)4)13-7-5-6-12-10-16-9-8-14(12)13/h5-11,17H,1-4H3
InChIKeySPUSQQNBSMAURA-UHFFFAOYSA-N
XLogP3.35
TPSA47.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl-[[(1S)-1-isoquinolin-4-ylethyl]amino]-oxidosulfanium
CID 175058656
(1S)-1-isoquinolin-5-ylethanol
CID 94831084
4-isoquinolin-5-yl-N-methylpentan-2-amine
CID 64719637
(1-isoquinolin-5-yl-2,2-dimethylbutyl)hydrazine
CID 105303126
N-(3-isoquinolin-5-ylbutyl)cyclopropanamine
CID 81018964
isoquinolin-5-yl(phenyl)methanamine
CID 55118760
(1S)-1-isoquinolin-5-ylpropan-1-amine
CID 55253697
(1-isoquinolin-5-yl-2-methoxypropyl)hydrazine
CID 105247037
(1-isoquinolin-5-yl-2-methylbutyl)hydrazine
CID 105219729
1-isoquinolin-5-yl-2-methoxypropan-1-amine
CID 79617511
1-isoquinolin-5-yl-2-methylbutan-1-amine
CID 63719434
N-[(1R)-1-isoquinolin-5-ylethyl]-6-methyl-1H-pyrazolo[5,4-d]pyrimidin-4-amine
CID 166325349

Frequently Asked Questions

What is the IUPAC name of tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium?
The IUPAC name of tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium (CID 175057276) is tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium.
What is the SMILES notation for tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium?
The canonical SMILES for tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium is CC(N[S+]([O-])C(C)(C)C)c1cccc2cnccc12.
What is the InChIKey of tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium?
The InChIKey is SPUSQQNBSMAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-11(17-19(18)15(2,3)4)13-7-5-6-12-10-16-9-8-14(12)13/h5-11,17H,1-4H3.
What are the key properties of tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium?
tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium has a molecular weight of 276.40 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(1-isoquinolin-5-ylethylamino)-oxidosulfanium is sourced from PubChem (CID 175057276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).