ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione

C28H22N9O2S4+ — CID 162441284

IUPACethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione
SMILESCC.O=c1n(-c2cccnc2)c2c(n1-c1cccnc1)S[N+]1(S2)Sc2c(n(-c3cccnc3)c(=O)n2-c2cccnc2)S1
InChIInChI=1S/C26H16N9O2S4.C2H6/c36-25-31(17-5-1-9-27-13-17)21-22(32(25)18-6-2-10-28-14-18)39-35(38-21)40-23-24(41-35)34(20-8-4-12-30-16-20)26(37)33(23)19-7-3-11-29-15-19;1-2/h1-16H;1-2H3/q+1;
InChIKeyOMURWJGIKMYLKV-UHFFFAOYSA-N
MW644.81 g/mol
LogP5.75
Rot. Bonds4

About ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione

ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione (PubChem CID 162441284) has the molecular formula C28H22N9O2S4+ and a molecular weight of 644.81 g/mol. Its IUPAC name is ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione.

Molecular Properties

Compound Nameethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione
PubChem CID162441284
Molecular FormulaC28H22N9O2S4+
Molecular Weight644.81 g/mol
Exact Mass644.08
IUPAC Nameethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione
SMILESCC.O=c1n(-c2cccnc2)c2c(n1-c1cccnc1)S[N+]1(S2)Sc2c(n(-c3cccnc3)c(=O)n2-c2cccnc2)S1
InChIInChI=1S/C26H16N9O2S4.C2H6/c36-25-31(17-5-1-9-27-13-17)21-22(32(25)18-6-2-10-28-14-18)39-35(38-21)40-23-24(41-35)34(20-8-4-12-30-16-20)26(37)33(23)19-7-3-11-29-15-19;1-2/h1-16H;1-2H3/q+1;
InChIKeyOMURWJGIKMYLKV-UHFFFAOYSA-N
XLogP5.75
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 2737832
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CID 132600748
6-fluoro-2-methyl-3-pyridin-3-ylquinazolin-4-one
CID 134445912
5-acetyl-3-pyridin-3-yl-1H-pyrimidine-2,4-dione
CID 80643260
3,3-diethyl-1-pyridin-3-ylazetidine-2,4-dione
CID 44626811
bis(1,3-dipyridin-3-yl-2-sulfanylideneimidazole-4,5-dithiolate);platinum(4+)
CID 140616809
ethane;1-methyl-4-pyridin-3-ylpiperazine
CID 144911309
6-bromo-4-methyl-2-pyridin-3-yl-1,2,4-triazine-3,5-dione
CID 67159541
2-[2-(dimethylamino)ethyl]-4-pyridin-3-yl-5-thiophen-2-yl-1,2,4-triazol-3-one
CID 126468238
4-[(Z)-prop-1-enyl]-2-pyridin-3-yl-1,2,4-triazol-3-one
CID 130289235
9-methyl-3-pyridin-3-yl-3,9-diazabicyclo[3.3.1]nonane
CID 24752137
2-phenyl-3-pyridin-3-yl-1,3-thiazolidin-4-one
CID 2731887

Frequently Asked Questions

What is the IUPAC name of ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione?
The IUPAC name of ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione (CID 162441284) is ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione.
What is the SMILES notation for ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione?
The canonical SMILES for ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione is CC.O=c1n(-c2cccnc2)c2c(n1-c1cccnc1)S[N+]1(S2)Sc2c(n(-c3cccnc3)c(=O)n2-c2cccnc2)S1.
What is the InChIKey of ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione?
The InChIKey is OMURWJGIKMYLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N9O2S4.C2H6/c36-25-31(17-5-1-9-27-13-17)21-22(32(25)18-6-2-10-28-14-18)39-35(38-21)40-23-24(41-35)34(20-8-4-12-30-16-20)26(37)33(23)19-7-3-11-29-15-19;1-2/h1-16H;1-2H3/q+1;.
What are the key properties of ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione?
ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione has a molecular weight of 644.81 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4',6,6'-tetrapyridin-3-yl-2,2'-spirobi[imidazo[4,5-d][1,3,2]dithiazol-2-ium]-5,5'-dione is sourced from PubChem (CID 162441284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).