4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

C24H38N4OS — CID 2881420

IUPAC4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCCCCCCCCCCCSC1=C(C#N)C2(CCN(C)CC2)C(C#N)C(=O)N1
InChIInChI=1S/C24H38N4OS/c1-3-4-5-6-7-8-9-10-11-12-17-30-23-21(19-26)24(13-15-28(2)16-14-24)20(18-25)22(29)27-23/h20H,3-17H2,1-2H3,(H,27,29)
InChIKeyXIMWMUVHOWYDMM-UHFFFAOYSA-N
MW430.66 g/mol
LogP5.36
Rot. Bonds12

About 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile

4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (PubChem CID 2881420) has the molecular formula C24H38N4OS and a molecular weight of 430.66 g/mol. Its IUPAC name is 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.

Molecular Properties

Compound Name4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
PubChem CID2881420
Molecular FormulaC24H38N4OS
Molecular Weight430.66 g/mol
Exact Mass430.28
IUPAC Name4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile
SMILESCCCCCCCCCCCCSC1=C(C#N)C2(CCN(C)CC2)C(C#N)C(=O)N1
InChIInChI=1S/C24H38N4OS/c1-3-4-5-6-7-8-9-10-11-12-17-30-23-21(19-26)24(13-15-28(2)16-14-24)20(18-25)22(29)27-23/h20H,3-17H2,1-2H3,(H,27,29)
InChIKeyXIMWMUVHOWYDMM-UHFFFAOYSA-N
XLogP5.36
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The IUPAC name of 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile (CID 2881420) is 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile.
What is the SMILES notation for 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The canonical SMILES for 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is CCCCCCCCCCCCSC1=C(C#N)C2(CCN(C)CC2)C(C#N)C(=O)N1.
What is the InChIKey of 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
The InChIKey is XIMWMUVHOWYDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4OS/c1-3-4-5-6-7-8-9-10-11-12-17-30-23-21(19-26)24(13-15-28(2)16-14-24)20(18-25)22(29)27-23/h20H,3-17H2,1-2H3,(H,27,29).
What are the key properties of 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile?
4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile has a molecular weight of 430.66 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecylsulfanyl-9-methyl-2-oxo-3,9-diazaspiro[5.5]undec-4-ene-1,5-dicarbonitrile is sourced from PubChem (CID 2881420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).