tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate

C17H30N3S2+ — CID 59525134

IUPACtert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate
SMILESCC(C)(C)SC(=S)N1CC=C(C[N+]23CCN(CC2)CC3)CC1
InChIInChI=1S/C17H30N3S2/c1-17(2,3)22-16(21)19-6-4-15(5-7-19)14-20-11-8-18(9-12-20)10-13-20/h4H,5-14H2,1-3H3/q+1
InChIKeyCKTFIWDGESRDCL-UHFFFAOYSA-N
MW340.58 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate

tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate (PubChem CID 59525134) has the molecular formula C17H30N3S2+ and a molecular weight of 340.58 g/mol. Its IUPAC name is tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate.

Molecular Properties

Compound Nametert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate
PubChem CID59525134
Molecular FormulaC17H30N3S2+
Molecular Weight340.58 g/mol
Exact Mass340.19
IUPAC Nametert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate
SMILESCC(C)(C)SC(=S)N1CC=C(C[N+]23CCN(CC2)CC3)CC1
InChIInChI=1S/C17H30N3S2/c1-17(2,3)22-16(21)19-6-4-15(5-7-19)14-20-11-8-18(9-12-20)10-13-20/h4H,5-14H2,1-3H3/q+1
InChIKeyCKTFIWDGESRDCL-UHFFFAOYSA-N
XLogP2.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.58
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate?
The IUPAC name of tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate (CID 59525134) is tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate.
What is the SMILES notation for tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate?
The canonical SMILES for tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate is CC(C)(C)SC(=S)N1CC=C(C[N+]23CCN(CC2)CC3)CC1.
What is the InChIKey of tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate?
The InChIKey is CKTFIWDGESRDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N3S2/c1-17(2,3)22-16(21)19-6-4-15(5-7-19)14-20-11-8-18(9-12-20)10-13-20/h4H,5-14H2,1-3H3/q+1.
What are the key properties of tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate?
tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate has a molecular weight of 340.58 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aza-1-azoniabicyclo[2.2.2]octan-1-ylmethyl)-3,6-dihydro-2H-pyridine-1-carbodithioate is sourced from PubChem (CID 59525134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).