manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate

C22H48MnN10S6 — CID 139160421

IUPACmanganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate
SMILESC[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C4H12N.6CNS.Mn/c4*1-5(2,3)4;6*2-1-3;/h4*1-4H3;;;;;;;/q4*+1;6*-1;+2
InChIKeyXWPPRMWAXSLQOF-UHFFFAOYSA-N
MW700.04 g/mol
LogP5.24
Rot. Bonds

About manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate

manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate (PubChem CID 139160421) has the molecular formula C22H48MnN10S6 and a molecular weight of 700.04 g/mol. Its IUPAC name is manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate.

Molecular Properties

Compound Namemanganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate
PubChem CID139160421
Molecular FormulaC22H48MnN10S6
Molecular Weight700.04 g/mol
Exact Mass699.18
IUPAC Namemanganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate
SMILESC[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/4C4H12N.6CNS.Mn/c4*1-5(2,3)4;6*2-1-3;/h4*1-4H3;;;;;;;/q4*+1;6*-1;+2
InChIKeyXWPPRMWAXSLQOF-UHFFFAOYSA-N
XLogP5.24
TPSA133.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.04
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Bis(oxygen(2-));tris(tetramethylazanium);uranium;pentaisothiocyanate
CID 139137950
Tris(cobalt(2+));hexakis(tetramethylazanium);dodecaisothiocyanate
CID 139140105
Bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate
CID 139160420
tetrakis(dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate);sulfane
CID 173002186

Frequently Asked Questions

What is the IUPAC name of manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate?
The IUPAC name of manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate (CID 139160421) is manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate.
What is the SMILES notation for manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate?
The canonical SMILES for manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate is C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Mn+2].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate?
The InChIKey is XWPPRMWAXSLQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H12N.6CNS.Mn/c4*1-5(2,3)4;6*2-1-3;/h4*1-4H3;;;;;;;/q4*+1;6*-1;+2.
What are the key properties of manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate?
manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate has a molecular weight of 700.04 g/mol, XLogP of 5.24, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for manganese(2+);tetrakis(tetramethylazanium);hexaisothiocyanate is sourced from PubChem (CID 139160421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).