bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane

C41H76N2S2 — CID 126567249

IUPACbis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane
SMILESC1CCCCCCCCC1.C1CCCCCCCCC1.CCCCCCCC1CCC(CN=C=S)CCCCC(CN=C=S)C1
InChIInChI=1S/C21H36N2S2.2C10H20/c1-2-3-4-5-6-9-19-12-13-20(15-22-17-24)10-7-8-11-21(14-19)16-23-18-25;2*1-2-4-6-8-10-9-7-5-3-1/h19-21H,2-16H2,1H3;2*1-10H2
InChIKeyRNRHMLMIHZYCOD-UHFFFAOYSA-N
MW661.21 g/mol
LogP14.95
Rot. Bonds10

About bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane

bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane (PubChem CID 126567249) has the molecular formula C41H76N2S2 and a molecular weight of 661.21 g/mol. Its IUPAC name is bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane.

Molecular Properties

Compound Namebis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane
PubChem CID126567249
Molecular FormulaC41H76N2S2
Molecular Weight661.21 g/mol
Exact Mass660.54
IUPAC Namebis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane
SMILESC1CCCCCCCCC1.C1CCCCCCCCC1.CCCCCCCC1CCC(CN=C=S)CCCCC(CN=C=S)C1
InChIInChI=1S/C21H36N2S2.2C10H20/c1-2-3-4-5-6-9-19-12-13-20(15-22-17-24)10-7-8-11-21(14-19)16-23-18-25;2*1-2-4-6-8-10-9-7-5-3-1/h19-21H,2-16H2,1H3;2*1-10H2
InChIKeyRNRHMLMIHZYCOD-UHFFFAOYSA-N
XLogP14.95
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.21
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane?
The IUPAC name of bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane (CID 126567249) is bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane.
What is the SMILES notation for bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane?
The canonical SMILES for bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane is C1CCCCCCCCC1.C1CCCCCCCCC1.CCCCCCCC1CCC(CN=C=S)CCCCC(CN=C=S)C1.
What is the InChIKey of bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane?
The InChIKey is RNRHMLMIHZYCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2S2.2C10H20/c1-2-3-4-5-6-9-19-12-13-20(15-22-17-24)10-7-8-11-21(14-19)16-23-18-25;2*1-2-4-6-8-10-9-7-5-3-1/h19-21H,2-16H2,1H3;2*1-10H2.
What are the key properties of bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane?
bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane has a molecular weight of 661.21 g/mol, XLogP of 14.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(cyclodecane);3-heptyl-1,6-bis(isothiocyanatomethyl)cyclodecane is sourced from PubChem (CID 126567249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).