2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium

C24H40CrN7S6+10 — CID 171377006

IUPAC2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.N#CC(C#N)=C(S)S.[Cr+3].[NH+]#CC(C#[NH+])=C(S)S.[NH+]#CC(C#[NH+])=C([SH2+])[SH2+]
InChIInChI=1S/C12H28N.3C4H2N2S2.Cr/c1-5-9-13(10-6-2,11-7-3)12-8-4;3*5-1-3(2-6)4(7)8;/h5-12H2,1-4H3;3*7-8H;/q+1;;;;+3/p+6
InChIKeyXSYXXDWSYFFAJE-UHFFFAOYSA-T
MW671.03 g/mol
LogP-2.09
Rot. Bonds8

About 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium

2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium (PubChem CID 171377006) has the molecular formula C24H40CrN7S6+10 and a molecular weight of 671.03 g/mol. Its IUPAC name is 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium.

Molecular Properties

Compound Name2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium
PubChem CID171377006
Molecular FormulaC24H40CrN7S6+10
Molecular Weight671.03 g/mol
Exact Mass670.10
IUPAC Name2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium
SMILESCCC[N+](CCC)(CCC)CCC.N#CC(C#N)=C(S)S.[Cr+3].[NH+]#CC(C#[NH+])=C(S)S.[NH+]#CC(C#[NH+])=C([SH2+])[SH2+]
InChIInChI=1S/C12H28N.3C4H2N2S2.Cr/c1-5-9-13(10-6-2,11-7-3)12-8-4;3*5-1-3(2-6)4(7)8;/h5-12H2,1-4H3;3*7-8H;/q+1;;;;+3/p+6
InChIKeyXSYXXDWSYFFAJE-UHFFFAOYSA-T
XLogP-2.09
TPSA142.78 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.03
LogP ≤ 5-2.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_D(3)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

copper;bis((2,2-dicyano-1-sulfaniumylethenyl)sulfanium);tetrabutylazanium
CID 54606880
disodium;2-[bis(sulfanyl)methylidene]propanedinitrile;hydride
CID 173344541
cobalt(2+);bis((N-cyano-C-sulfaniumylcarbonimidoyl)sulfanium);tetrapropylazanium
CID 54606891
tetrapropylazanium thiocyanate
CID 19875508
antimony(3+);tetrapropylazanium
CID 18954503
manganese;oxygen(2-);tetrapropylazanium
CID 159090995
tetrapropylazanium;bromide;hydrobromide
CID 87689277
tetrakis(oxygen(2-));ruthenium(4+);tetrakis(tetrapropylazanium)
CID 173136039
boric acid;tetrapropylazanium;bromide
CID 175148155
cyanic acid;tetrapentylazanium
CID 88689750
tripropyl-[4-(tripropylazaniumyl)butyl]azanium
CID 86186380
2-hydroxyethyl(tripropyl)azanium bromide
CID 129218113

Frequently Asked Questions

What is the IUPAC name of 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium?
The IUPAC name of 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium (CID 171377006) is 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium.
What is the SMILES notation for 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium?
The canonical SMILES for 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium is CCC[N+](CCC)(CCC)CCC.N#CC(C#N)=C(S)S.[Cr+3].[NH+]#CC(C#[NH+])=C(S)S.[NH+]#CC(C#[NH+])=C([SH2+])[SH2+].
What is the InChIKey of 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium?
The InChIKey is XSYXXDWSYFFAJE-UHFFFAOYSA-T. The full InChI is InChI=1S/C12H28N.3C4H2N2S2.Cr/c1-5-9-13(10-6-2,11-7-3)12-8-4;3*5-1-3(2-6)4(7)8;/h5-12H2,1-4H3;3*7-8H;/q+1;;;;+3/p+6.
What are the key properties of 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium?
2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium has a molecular weight of 671.03 g/mol, XLogP of -2.09, 8 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(sulfaniumyl)methylidene]propanedinitrilium;2-[bis(sulfanyl)methylidene]propanedinitrile;2-[bis(sulfanyl)methylidene]propanedinitrilium;chromium(3+);tetrapropylazanium is sourced from PubChem (CID 171377006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).