tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)

C33H54N9O6S3Sc — CID 15974024

IUPACtris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)
SMILESCCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.CCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.CCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.[Sc+3]
InChIInChI=1S/3C11H18N3O2S.Sc/c3*1-3-5-7-14(8-6-4-2)17(15,16)11(9-12)10-13;/h3*3-8H2,1-2H3;/q3*-1;+3
InChIKeyORHTVRAUMJSLHZ-UHFFFAOYSA-N
MW814.01 g/mol
LogP5.59
Rot. Bonds24

About tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)

tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+) (PubChem CID 15974024) has the molecular formula C33H54N9O6S3Sc and a molecular weight of 814.01 g/mol. Its IUPAC name is tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+).

Molecular Properties

Compound Nametris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)
PubChem CID15974024
Molecular FormulaC33H54N9O6S3Sc
Molecular Weight814.01 g/mol
Exact Mass813.29
IUPAC Nametris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)
SMILESCCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.CCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.CCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.[Sc+3]
InChIInChI=1S/3C11H18N3O2S.Sc/c3*1-3-5-7-14(8-6-4-2)17(15,16)11(9-12)10-13;/h3*3-8H2,1-2H3;/q3*-1;+3
InChIKeyORHTVRAUMJSLHZ-UHFFFAOYSA-N
XLogP5.59
TPSA250.41 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.01
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[bis(2-ethylhexyl)sulfamoyl]-2-cyanoethenylidene]azanide
CID 91034582
N,N-dipentylethanesulfonamide
CID 3453334
N,N-bis(6-cyanohexyl)pentane-1-sulfonamide
CID 161351187
N,N-bis(9-cyanononyl)nonane-1-sulfonamide
CID 161312679
N,N-bis(7-cyanoheptyl)heptane-1-sulfonamide
CID 172815352
1-N,1-N,1-N',1-N'-tetrakis(9-cyanononyl)hexane-1,1-disulfonamide
CID 172854065
N-ethyl-N-[methyl(propan-2-yl)sulfamoyl]butan-1-amine
CID 86989260
N-(2-chloroethyl)-N-(diethylsulfamoyl)butan-1-amine
CID 63396851
butyl(2-hydroxyethyl)sulfamic acid
CID 134897144
1-cyano-N,N-dioctylheptane-1-sulfonamide
CID 151178952
N-(3-bromopropyl)-N-butylmethanesulfonamide
CID 138921783
N,N-dimethylbutan-1-amine;methanesulfonic acid
CID 174158325

Frequently Asked Questions

What is the IUPAC name of tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)?
The IUPAC name of tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+) (CID 15974024) is tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+).
What is the SMILES notation for tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)?
The canonical SMILES for tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+) is CCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.CCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.CCCCN(CCCC)S(=O)(=O)C(=C=[N-])C#N.[Sc+3].
What is the InChIKey of tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)?
The InChIKey is ORHTVRAUMJSLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H18N3O2S.Sc/c3*1-3-5-7-14(8-6-4-2)17(15,16)11(9-12)10-13;/h3*3-8H2,1-2H3;/q3*-1;+3.
What are the key properties of tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+)?
tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+) has a molecular weight of 814.01 g/mol, XLogP of 5.59, 24 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris([2-cyano-2-(dibutylsulfamoyl)ethenylidene]azanide);scandium(3+) is sourced from PubChem (CID 15974024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).