tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium

C14H15N3O2S — CID 173465036

IUPACtert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1ccc2cccnc2c1N=O
InChIInChI=1S/C14H15N3O2S/c1-14(2,3)20(19)16-9-11-7-6-10-5-4-8-15-12(10)13(11)17-18/h4-9H,1-3H3
InChIKeyKHPHVFXMXYVKAQ-UHFFFAOYSA-N
MW289.36 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium

tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium (PubChem CID 173465036) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium
PubChem CID173465036
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Nametert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N=Cc1ccc2cccnc2c1N=O
InChIInChI=1S/C14H15N3O2S/c1-14(2,3)20(19)16-9-11-7-6-10-5-4-8-15-12(10)13(11)17-18/h4-9H,1-3H3
InChIKeyKHPHVFXMXYVKAQ-UHFFFAOYSA-N
XLogP3.51
TPSA77.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium?
The IUPAC name of tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium (CID 173465036) is tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium is CC(C)(C)[S+]([O-])N=Cc1ccc2cccnc2c1N=O.
What is the InChIKey of tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium?
The InChIKey is KHPHVFXMXYVKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-14(2,3)20(19)16-9-11-7-6-10-5-4-8-15-12(10)13(11)17-18/h4-9H,1-3H3.
What are the key properties of tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium?
tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium has a molecular weight of 289.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(8-nitrosoquinolin-7-yl)methylideneamino]-oxidosulfanium is sourced from PubChem (CID 173465036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).