(3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane

C20H22NSSi+ — CID 166053558

IUPAC(3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane
SMILESCc1ccc2cccc3c2c1-c1c(c([Si](C)(C)C)cc[n+]1C)S3
InChIInChI=1S/C20H22NSSi/c1-13-9-10-14-7-6-8-15-18(14)17(13)19-20(22-15)16(23(3,4)5)11-12-21(19)2/h6-12H,1-5H3/q+1
InChIKeyKKHWJYKYDOLEMW-UHFFFAOYSA-N
MW336.56 g/mol
LogP4.65
Rot. Bonds1

About (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane

(3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane (PubChem CID 166053558) has the molecular formula C20H22NSSi+ and a molecular weight of 336.56 g/mol. Its IUPAC name is (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane.

Molecular Properties

Compound Name(3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane
PubChem CID166053558
Molecular FormulaC20H22NSSi+
Molecular Weight336.56 g/mol
Exact Mass336.12
IUPAC Name(3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane
SMILESCc1ccc2cccc3c2c1-c1c(c([Si](C)(C)C)cc[n+]1C)S3
InChIInChI=1S/C20H22NSSi/c1-13-9-10-14-7-6-8-15-18(14)17(13)19-20(22-15)16(23(3,4)5)11-12-21(19)2/h6-12H,1-5H3/q+1
InChIKeyKKHWJYKYDOLEMW-UHFFFAOYSA-N
XLogP4.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 54.65
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'}

Analyze (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane with MolForge

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Related Compounds

3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 166054292
3,16-dimethyl-6-(2,4,6-trimethylpyrimidin-5-yl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166053149
6-tert-butyl-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054205
6-isocyano-3,16-dimethyl-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054056
3,20-dimethyl-12-thia-20-azoniapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 164722137
3,16-dimethyl-6-(1,1,1-trifluoro-2-methylpropan-2-yl)-8-oxa-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 166054811
(10-tert-butyl-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl)-trimethylsilane
CID 168733407
(3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.014,19.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14(19),15,17,20,22-dodecaen-17-yl)-trimethylsilane
CID 168732482
3,20-dimethyl-12-oxa-3-azoniapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 166053292
[10-(2,2-dimethylpropyl)-3,24-dimethyl-12-thia-24-azoniahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2,4,6,8,10,13(25),14,16,18,20,22-dodecaen-16-yl]-trimethylsilane
CID 168732675
2-methyl-1-(9-methylnaphtho[2,1-b][1]benzofuran-8-yl)isoquinolin-2-ium
CID 140827868
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859

Frequently Asked Questions

What is the IUPAC name of (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane?
The IUPAC name of (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane (CID 166053558) is (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane.
What is the SMILES notation for (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane?
The canonical SMILES for (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane is Cc1ccc2cccc3c2c1-c1c(c([Si](C)(C)C)cc[n+]1C)S3.
What is the InChIKey of (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane?
The InChIKey is KKHWJYKYDOLEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22NSSi/c1-13-9-10-14-7-6-8-15-18(14)17(13)19-20(22-15)16(23(3,4)5)11-12-21(19)2/h6-12H,1-5H3/q+1.
What are the key properties of (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane?
(3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane has a molecular weight of 336.56 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,16-dimethyl-8-thia-3-azoniatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane is sourced from PubChem (CID 166053558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).