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

C50H86N8O2RuS2 — CID 58708661

IUPAC4-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
SMILESCCCCCCCCCCCCCC1CC[N-]C(C2CC(CCCCCCCCCCCCC)CC[N-]2)C1.O=C=NC1CC[N-]C(C2CC(N=C=O)CC[N-]2)C1.[N-]=C=S.[N-]=C=S.[Ru+6]
InChIInChI=1S/C36H70N2.C12H16N4O2.2CNS.Ru/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-27-29-37-35(31-33)36-32-34(28-30-38-36)26-24-22-20-18-16-14-12-10-8-6-4-2;17-7-15-9-1-3-13-11(5-9)12-6-10(16-8-18)2-4-14-12;2*2-1-3;/h33-36H,3-32H2,1-2H3;9-12H,1-6H2;;;/q2*-2;2*-1;+6
InChIKeyDZSICKVQWOJSMS-UHFFFAOYSA-N
MW996.50 g/mol
LogP15.48
Rot. Bonds28

About 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

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 (PubChem CID 58708661) has the molecular formula C50H86N8O2RuS2 and a molecular weight of 996.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID58708661
Molecular FormulaC50H86N8O2RuS2
Molecular Weight996.50 g/mol
Exact Mass996.54
IUPAC Name4-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
SMILESCCCCCCCCCCCCCC1CC[N-]C(C2CC(CCCCCCCCCCCCC)CC[N-]2)C1.O=C=NC1CC[N-]C(C2CC(N=C=O)CC[N-]2)C1.[N-]=C=S.[N-]=C=S.[Ru+6]
InChIInChI=1S/C36H70N2.C12H16N4O2.2CNS.Ru/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-27-29-37-35(31-33)36-32-34(28-30-38-36)26-24-22-20-18-16-14-12-10-8-6-4-2;17-7-15-9-1-3-13-11(5-9)12-6-10(16-8-18)2-4-14-12;2*2-1-3;/h33-36H,3-32H2,1-2H3;9-12H,1-6H2;;;/q2*-2;2*-1;+6
InChIKeyDZSICKVQWOJSMS-UHFFFAOYSA-N
XLogP15.48
TPSA159.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.50
LogP ≤ 515.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Bis(4-methyl-2-(4-methylpiperidin-1-id-2-yl)piperidin-1-ide);ruthenium(6+);diisothiocyanate
CID 59557483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCC1CC[N-]C(C2CC(CCCCCCCCCCCCC)CC[N-]2)C1.O=C=NC1CC[N-]C(C2CC(N=C=O)CC[N-]2)C1.[N-]=C=S.[N-]=C=S.[Ru+6].
What is the InChIKey of 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?
The InChIKey is DZSICKVQWOJSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N2.C12H16N4O2.2CNS.Ru/c1-3-5-7-9-11-13-15-17-19-21-23-25-33-27-29-37-35(31-33)36-32-34(28-30-38-36)26-24-22-20-18-16-14-12-10-8-6-4-2;17-7-15-9-1-3-13-11(5-9)12-6-10(16-8-18)2-4-14-12;2*2-1-3;/h33-36H,3-32H2,1-2H3;9-12H,1-6H2;;;/q2*-2;2*-1;+6.
What are the key properties of 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?
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 has a molecular weight of 996.50 g/mol, XLogP of 15.48, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58708661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).