2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol

C18H22N2O2S4+2 — CID 90716245

IUPAC2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol
SMILESOc1c2sc(=[N+]3CCCCC3)sc2c(O)c2sc(=[N+]3CCCCC3)sc12
InChIInChI=1S/C18H20N2O2S4/c21-11-13-14(24-17(23-13)19-7-3-1-4-8-19)12(22)16-15(11)25-18(26-16)20-9-5-2-6-10-20/h1-10H2/p+2
InChIKeyVLFOSQBEZKONQB-UHFFFAOYSA-P
MW426.65 g/mol
LogP3.56
Rot. Bonds

About 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol

2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol (PubChem CID 90716245) has the molecular formula C18H22N2O2S4+2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol.

Molecular Properties

Compound Name2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol
PubChem CID90716245
Molecular FormulaC18H22N2O2S4+2
Molecular Weight426.65 g/mol
Exact Mass426.06
IUPAC Name2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol
SMILESOc1c2sc(=[N+]3CCCCC3)sc2c(O)c2sc(=[N+]3CCCCC3)sc12
InChIInChI=1S/C18H20N2O2S4/c21-11-13-14(24-17(23-13)19-7-3-1-4-8-19)12(22)16-15(11)25-18(26-16)20-9-5-2-6-10-20/h1-10H2/p+2
InChIKeyVLFOSQBEZKONQB-UHFFFAOYSA-P
XLogP3.56
TPSA46.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethyl-1,3-dithiol-2-ylidene)piperidin-1-ium
CID 2781257
21-pyrrolidin-1-ium-1-ylidene-20,22-dithiaheptacyclo[15.7.0.02,9.03,8.09,16.010,15.019,23]tetracosa-1(17),3,5,7,10,12,14,18,23-nonaene-18,24-diol
CID 76790500
7-nitroso-2-pyrrolidin-1-ium-1-ylidene-1,3-benzodithiol-4-ol
CID 88965949
5-phenyl-2-piperidin-1-ium-1-ylidene-1,3-dithiol-4-ol
CID 13029597
5-(4-methylphenyl)-2-piperidin-1-ium-1-ylidene-1,3-dithiole-4-thiol
CID 11066780
2-amino-2-methyl-1-(4-piperidin-1-ium-1-ylidenecyclohexa-2,5-dien-1-ylidene)propan-1-ol
CID 59904042
cyclohexatriacontane;methanol
CID 159316819
cyclodotriacontane;methanol
CID 159486487
bis(cyclopentane);methanol
CID 160954606
cyclohexane;silver
CID 158125667
1-(3a,4,5,6,7,7a-hexahydrobenzo[d][1,3]diselenol-2-ylidene)piperidin-1-ium
CID 102375377
2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepine-1,5-diium
CID 162466510

Frequently Asked Questions

What is the IUPAC name of 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol?
The IUPAC name of 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol (CID 90716245) is 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol.
What is the SMILES notation for 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol?
The canonical SMILES for 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol is Oc1c2sc(=[N+]3CCCCC3)sc2c(O)c2sc(=[N+]3CCCCC3)sc12.
What is the InChIKey of 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol?
The InChIKey is VLFOSQBEZKONQB-UHFFFAOYSA-P. The full InChI is InChI=1S/C18H20N2O2S4/c21-11-13-14(24-17(23-13)19-7-3-1-4-8-19)12(22)16-15(11)25-18(26-16)20-9-5-2-6-10-20/h1-10H2/p+2.
What are the key properties of 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol?
2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol has a molecular weight of 426.65 g/mol, XLogP of 3.56, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(piperidin-1-ium-1-ylidene)-[1,3]dithiolo[4,5-f][1,3]benzodithiole-4,8-diol is sourced from PubChem (CID 90716245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).