2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane

C9H18N2S — CID 59014481

IUPAC2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane
SMILES[CH2-][NH+]1CCSC2(CC[NH+]([CH2-])C2)C1
InChIInChI=1S/C9H18N2S/c1-10-4-3-9(7-10)8-11(2)5-6-12-9/h10-11H,1-8H2
InChIKeyRARDIOXJXXBWMI-UHFFFAOYSA-N
MW186.32 g/mol
LogP-1.77
Rot. Bonds

About 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane

2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane (PubChem CID 59014481) has the molecular formula C9H18N2S and a molecular weight of 186.32 g/mol. Its IUPAC name is 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane.

Molecular Properties

Compound Name2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane
PubChem CID59014481
Molecular FormulaC9H18N2S
Molecular Weight186.32 g/mol
Exact Mass186.12
IUPAC Name2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane
SMILES[CH2-][NH+]1CCSC2(CC[NH+]([CH2-])C2)C1
InChIInChI=1S/C9H18N2S/c1-10-4-3-9(7-10)8-11(2)5-6-12-9/h10-11H,1-8H2
InChIKeyRARDIOXJXXBWMI-UHFFFAOYSA-N
XLogP-1.77
TPSA8.88 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 5-1.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane?
The IUPAC name of 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane (CID 59014481) is 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane.
What is the SMILES notation for 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane?
The canonical SMILES for 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane is [CH2-][NH+]1CCSC2(CC[NH+]([CH2-])C2)C1.
What is the InChIKey of 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane?
The InChIKey is RARDIOXJXXBWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2S/c1-10-4-3-9(7-10)8-11(2)5-6-12-9/h10-11H,1-8H2.
What are the key properties of 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane?
2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane has a molecular weight of 186.32 g/mol, XLogP of -1.77, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dimethanidyl-6-thia-2,9-diazoniaspiro[4.5]decane is sourced from PubChem (CID 59014481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).