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

C17H14NS+ — CID 166054292

IUPAC3,16-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
SMILESCc1ccc2cccc3c2c1-c1c(ccc[n+]1C)S3
InChIInChI=1S/C17H14NS/c1-11-8-9-12-5-3-6-13-16(12)15(11)17-14(19-13)7-4-10-18(17)2/h3-10H,1-2H3/q+1
InChIKeyFNUTYANBEWVRHK-UHFFFAOYSA-N
MW264.37 g/mol
LogP4.10
Rot. Bonds

About 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

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 (PubChem CID 166054292) has the molecular formula C17H14NS+ and a molecular weight of 264.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,16-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
PubChem CID166054292
Molecular FormulaC17H14NS+
Molecular Weight264.37 g/mol
Exact Mass264.08
IUPAC Name3,16-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
SMILESCc1ccc2cccc3c2c1-c1c(ccc[n+]1C)S3
InChIInChI=1S/C17H14NS/c1-11-8-9-12-5-3-6-13-16(12)15(11)17-14(19-13)7-4-10-18(17)2/h3-10H,1-2H3/q+1
InChIKeyFNUTYANBEWVRHK-UHFFFAOYSA-N
XLogP4.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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(7),3,5,9,11,13(17),14-octaene 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),2,4,6,9,11,13(17),14-octaen-6-yl)-trimethylsilane
CID 166053558
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
2-(2,6-dimethylphenyl)-1,3-dimethylpyridin-1-ium
CID 123291859
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
1-methyl-2-(2-methylnaphthalen-1-yl)-3-phenylpyridin-1-ium
CID 172528370
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
3,16-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
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
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
3,20-dimethyl-12-selena-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 166053552
7-fluoro-3,19-dimethyl-11-oxa-6-thia-3-azoniapentacyclo[10.7.1.02,10.05,9.016,20]icosa-1(19),2,4,7,9,12,14,16(20),17-nonaene
CID 166053980
1,5,9-trimethyl-5H-indeno[1,2-b]pyridin-1-ium
CID 170684386

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(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc2cccc3c2c1-c1c(ccc[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(7),3,5,9,11,13(17),14-octaene?
The InChIKey is FNUTYANBEWVRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14NS/c1-11-8-9-12-5-3-6-13-16(12)15(11)17-14(19-13)7-4-10-18(17)2/h3-10H,1-2H3/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(7),3,5,9,11,13(17),14-octaene?
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 has a molecular weight of 264.37 g/mol, XLogP of 4.10, 0 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(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 166054292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).