bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate

C26H44N6RuS2 — CID 59557483

IUPACbis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate
SMILESCC1CC[N-]C(C2CC(C)CC[N-]2)C1.CC1CC[N-]C(C2CC(C)CC[N-]2)C1.[N-]=C=S.[N-]=C=S.[Ru+6]
InChIInChI=1S/2C12H22N2.2CNS.Ru/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*2-1-3;/h2*9-12H,3-8H2,1-2H3;;;/q2*-2;2*-1;+6
InChIKeyFWFMWLOKYXCBJQ-UHFFFAOYSA-N
MW605.88 g/mol
LogP7.98
Rot. Bonds2

About bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate

bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate (PubChem CID 59557483) has the molecular formula C26H44N6RuS2 and a molecular weight of 605.88 g/mol. Its IUPAC name is bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate.

Molecular Properties

Compound Namebis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate
PubChem CID59557483
Molecular FormulaC26H44N6RuS2
Molecular Weight605.88 g/mol
Exact Mass606.21
IUPAC Namebis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate
SMILESCC1CC[N-]C(C2CC(C)CC[N-]2)C1.CC1CC[N-]C(C2CC(C)CC[N-]2)C1.[N-]=C=S.[N-]=C=S.[Ru+6]
InChIInChI=1S/2C12H22N2.2CNS.Ru/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*2-1-3;/h2*9-12H,3-8H2,1-2H3;;;/q2*-2;2*-1;+6
InChIKeyFWFMWLOKYXCBJQ-UHFFFAOYSA-N
XLogP7.98
TPSA101.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.88
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Isocyanato-2-(4-isocyanatopiperidin-1-id-2-yl)piperidin-1-ide;ruthenium(6+);4-tridecyl-2-(4-tridecylpiperidin-1-id-2-yl)piperidin-1-ide;diisothiocyanate
CID 58708661
Carbanide;bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+)
CID 59582768
Copper;bis(2-(4,6-dimethylpiperidin-1-id-2-yl)-4,6-dimethylpiperidin-1-ide);hydrate
CID 5256096

Frequently Asked Questions

What is the IUPAC name of bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate?
The IUPAC name of bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate (CID 59557483) is bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate.
What is the SMILES notation for bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate?
The canonical SMILES for bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate is CC1CC[N-]C(C2CC(C)CC[N-]2)C1.CC1CC[N-]C(C2CC(C)CC[N-]2)C1.[N-]=C=S.[N-]=C=S.[Ru+6].
What is the InChIKey of bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate?
The InChIKey is FWFMWLOKYXCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H22N2.2CNS.Ru/c2*1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;2*2-1-3;/h2*9-12H,3-8H2,1-2H3;;;/q2*-2;2*-1;+6.
What are the key properties of bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate?
bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate has a molecular weight of 605.88 g/mol, XLogP of 7.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate is sourced from PubChem (CID 59557483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).