3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol

C16H35N5S — CID 141339702

IUPAC3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol
SMILESSC1CC2CNCCCCCCNCCNCCNCC1N2
InChIInChI=1S/C16H35N5S/c22-16-11-14-12-19-6-4-2-1-3-5-17-7-8-18-9-10-20-13-15(16)21-14/h14-22H,1-13H2
InChIKeyIOEHJQBILSFXGW-UHFFFAOYSA-N
MW329.56 g/mol
LogP-0.05
Rot. Bonds

About 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol

3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol (PubChem CID 141339702) has the molecular formula C16H35N5S and a molecular weight of 329.56 g/mol. Its IUPAC name is 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol.

Molecular Properties

Compound Name3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol
PubChem CID141339702
Molecular FormulaC16H35N5S
Molecular Weight329.56 g/mol
Exact Mass329.26
IUPAC Name3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol
SMILESSC1CC2CNCCCCCCNCCNCCNCC1N2
InChIInChI=1S/C16H35N5S/c22-16-11-14-12-19-6-4-2-1-3-5-17-7-8-18-9-10-20-13-15(16)21-14/h14-22H,1-13H2
InChIKeyIOEHJQBILSFXGW-UHFFFAOYSA-N
XLogP-0.05
TPSA60.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.56
LogP ≤ 5-0.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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1,4-diazonane;ethane
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Frequently Asked Questions

What is the IUPAC name of 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol?
The IUPAC name of 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol (CID 141339702) is 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol.
What is the SMILES notation for 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol?
The canonical SMILES for 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol is SC1CC2CNCCCCCCNCCNCCNCC1N2.
What is the InChIKey of 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol?
The InChIKey is IOEHJQBILSFXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35N5S/c22-16-11-14-12-19-6-4-2-1-3-5-17-7-8-18-9-10-20-13-15(16)21-14/h14-22H,1-13H2.
What are the key properties of 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol?
3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol has a molecular weight of 329.56 g/mol, XLogP of -0.05, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,9,16,21-pentazabicyclo[16.2.1]henicosane-20-thiol is sourced from PubChem (CID 141339702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).