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N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine

C19H26N2O2S — CID 157041139

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine
SMILESC=Nc1cc(OC)c(OC)cc1C(=C)N1CC2(CC(CSC)C2)C1
InChIInChI=1S/C19H26N2O2S/c1-13(21-11-19(12-21)8-14(9-19)10-24-5)15-6-17(22-3)18(23-4)7-16(15)20-2/h6-7,14H,1-2,8-12H2,3-5H3
InChIKeyQNLDRGIWAMFDNA-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.08
Rot. Bonds7

About N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine

N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine (PubChem CID 157041139) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine.

Molecular Properties

Compound NameN-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine
PubChem CID157041139
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC NameN-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine
SMILESC=Nc1cc(OC)c(OC)cc1C(=C)N1CC2(CC(CSC)C2)C1
InChIInChI=1S/C19H26N2O2S/c1-13(21-11-19(12-21)8-14(9-19)10-24-5)15-6-17(22-3)18(23-4)7-16(15)20-2/h6-7,14H,1-2,8-12H2,3-5H3
InChIKeyQNLDRGIWAMFDNA-UHFFFAOYSA-N
XLogP4.08
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine?
The IUPAC name of N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine (CID 157041139) is N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine.
What is the SMILES notation for N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine?
The canonical SMILES for N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine is C=Nc1cc(OC)c(OC)cc1C(=C)N1CC2(CC(CSC)C2)C1.
What is the InChIKey of N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine?
The InChIKey is QNLDRGIWAMFDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-13(21-11-19(12-21)8-14(9-19)10-24-5)15-6-17(22-3)18(23-4)7-16(15)20-2/h6-7,14H,1-2,8-12H2,3-5H3.
What are the key properties of N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine?
N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine has a molecular weight of 346.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4,5-dimethoxy-2-[1-[6-(methylsulfanylmethyl)-2-azaspiro[3.3]heptan-2-yl]ethenyl]phenyl]methanimine is sourced from PubChem (CID 157041139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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