1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium

C23H26NSSi+ — CID 157470173

IUPAC1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Sc2ccccc2[Si]3(C)C)cc1C
InChIInChI=1S/C23H26NSSi/c1-15-11-12-21-23(22(15)18-13-16(2)17(3)14-24(18)4)25-19-9-7-8-10-20(19)26(21,5)6/h7-14H,1-6H3/q+1/i3D3
InChIKeyIQECYWOYRTWASJ-HPRDVNIFSA-N
MW379.64 g/mol
LogP4.39
Rot. Bonds2

About 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium

1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium (PubChem CID 157470173) has the molecular formula C23H26NSSi+ and a molecular weight of 379.64 g/mol. Its IUPAC name is 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium.

Molecular Properties

Compound Name1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium
PubChem CID157470173
Molecular FormulaC23H26NSSi+
Molecular Weight379.64 g/mol
Exact Mass379.17
IUPAC Name1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Sc2ccccc2[Si]3(C)C)cc1C
InChIInChI=1S/C23H26NSSi/c1-15-11-12-21-23(22(15)18-13-16(2)17(3)14-24(18)4)25-19-9-7-8-10-20(19)26(21,5)6/h7-14H,1-6H3/q+1/i3D3
InChIKeyIQECYWOYRTWASJ-HPRDVNIFSA-N
XLogP4.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.64
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,5-dimethyl-2-(2,5,5,10,10-pentamethylbenzo[b][1]benzosilin-1-yl)pyridin-1-ium;1,4-dimethyl-2-(2,5,5,10,10-pentamethylbenzo[b][1]benzosilin-1-yl)-5-(trideuteriomethyl)pyridin-1-ium;1-methyl-2-(2,5,5,10,10-pentamethylbenzo[b][1]benzosilin-1-yl)-5-(trideuteriomethyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,5,5,10,10-pentamethylbenzo[b][1]benzosilin-1-yl)pyridin-1-ium
CID 161479909
1,4,5-trimethyl-2-(3,10,10-trimethylbenzo[b][1,4]benzoxasilin-4-yl)pyridin-1-ium
CID 140839635
1,5-dimethyl-4-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzoxasilin-2-yl)pyridin-1-ium
CID 158756758
1,4-dimethyl-2-[2-methyl-3-[2-methyl-6-(trideuteriomethyl)phenyl]phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 160748042
3-methyl-4-[4-(2,3,4,5,6-pentakis-phenylphenyl)phenyl]-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
CID 140947663
2-[3-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2,4-dimethyl-6-(trideuteriomethyl)phenyl]-1,5-dimethyl-4-(trideuteriomethyl)pyridin-1-ium
CID 159140338
4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]-3-(trideuteriomethyl)-10,10'-spirobi[benzo[b][1,4]benzothiasiline]
CID 140947611
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-9-methyl-[1]benzofuro[2,3-c]isoquinoline
CID 159101602
1-methyl-2-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-4,5-bis(trideuteriomethyl)pyridin-1-ium
CID 169046519
1-methyl-2-(2,5,5,10,10-pentamethylsilanthren-1-yl)pyrazin-1-ium;1-methyl-2-(2,10,10-trimethylbenzo[b][1,4]benzothiasilin-1-yl)pyrazin-1-ium;1-methyl-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyrazin-1-ium;1-methyl-2-(3,10,10-trimethylbenzo[b][1,4]benzoxasilin-4-yl)pyrazin-1-ium;1-methyl-2-(2,9,9-trimethylxanthen-1-yl)pyrazin-1-ium;1-methyl-2-(3,9,9-trimethylxanthen-4-yl)pyrazin-1-ium
CID 159729812
8-[1,4-dimethyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-7-methyl-10,20-dioxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 159508888
[7-methyl-8-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridin-2-yl]-triphenylsilane
CID 172542803

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium?
The IUPAC name of 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium (CID 157470173) is 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium.
What is the SMILES notation for 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium?
The canonical SMILES for 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium is [2H]C([2H])([2H])c1c[n+](C)c(-c2c(C)ccc3c2Sc2ccccc2[Si]3(C)C)cc1C.
What is the InChIKey of 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium?
The InChIKey is IQECYWOYRTWASJ-HPRDVNIFSA-N. The full InChI is InChI=1S/C23H26NSSi/c1-15-11-12-21-23(22(15)18-13-16(2)17(3)14-24(18)4)25-19-9-7-8-10-20(19)26(21,5)6/h7-14H,1-6H3/q+1/i3D3.
What are the key properties of 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium?
1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium has a molecular weight of 379.64 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-(trideuteriomethyl)-2-(3,10,10-trimethylbenzo[b][1,4]benzothiasilin-4-yl)pyridin-1-ium is sourced from PubChem (CID 157470173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).