zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide

C30H38N4O4S2Zn — CID 59081600

IUPACzinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide
SMILESCCCCCCOOS[N-]c1cccc2cccnc12.CCCCCCS(=O)(=O)[N-]c1cccc2cccnc12.[Zn+2]
InChIInChI=1S/2C15H19N2O2S.Zn/c1-2-3-4-5-12-20(18,19)17-14-10-6-8-13-9-7-11-16-15(13)14;1-2-3-4-5-12-18-19-20-17-14-10-6-8-13-9-7-11-16-15(13)14;/h2*6-11H,2-5,12H2,1H3;/q2*-1;+2
InChIKeyKDAMLDKMEMTWKK-UHFFFAOYSA-N
MW648.18 g/mol
LogP9.48
Rot. Bonds16

About zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide

zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide (PubChem CID 59081600) has the molecular formula C30H38N4O4S2Zn and a molecular weight of 648.18 g/mol. Its IUPAC name is zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide.

Molecular Properties

Compound Namezinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide
PubChem CID59081600
Molecular FormulaC30H38N4O4S2Zn
Molecular Weight648.18 g/mol
Exact Mass646.16
IUPAC Namezinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide
SMILESCCCCCCOOS[N-]c1cccc2cccnc12.CCCCCCS(=O)(=O)[N-]c1cccc2cccnc12.[Zn+2]
InChIInChI=1S/2C15H19N2O2S.Zn/c1-2-3-4-5-12-20(18,19)17-14-10-6-8-13-9-7-11-16-15(13)14;1-2-3-4-5-12-18-19-20-17-14-10-6-8-13-9-7-11-16-15(13)14;/h2*6-11H,2-5,12H2,1H3;/q2*-1;+2
InChIKeyKDAMLDKMEMTWKK-UHFFFAOYSA-N
XLogP9.48
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.18
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide?
The IUPAC name of zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide (CID 59081600) is zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide.
What is the SMILES notation for zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide?
The canonical SMILES for zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide is CCCCCCOOS[N-]c1cccc2cccnc12.CCCCCCS(=O)(=O)[N-]c1cccc2cccnc12.[Zn+2].
What is the InChIKey of zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide?
The InChIKey is KDAMLDKMEMTWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H19N2O2S.Zn/c1-2-3-4-5-12-20(18,19)17-14-10-6-8-13-9-7-11-16-15(13)14;1-2-3-4-5-12-18-19-20-17-14-10-6-8-13-9-7-11-16-15(13)14;/h2*6-11H,2-5,12H2,1H3;/q2*-1;+2.
What are the key properties of zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide?
zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide has a molecular weight of 648.18 g/mol, XLogP of 9.48, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;hexylperoxysulfanyl(quinolin-8-yl)azanide;hexylsulfonyl(quinolin-8-yl)azanide is sourced from PubChem (CID 59081600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).