8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene

C22H24NS+ — CID 123349007

IUPAC8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene
SMILESC=CC1(CC)c2ccccc2-c2c3ccsc3cc[n+]2C1(C)CC
InChIInChI=1S/C22H24NS/c1-5-21(4)22(6-2,7-3)18-11-9-8-10-16(18)20-17-13-15-24-19(17)12-14-23(20)21/h6,8-15H,2,5,7H2,1,3-4H3/q+1
InChIKeyFQLKBZIUTFRNPJ-UHFFFAOYSA-N
MW334.51 g/mol
LogP5.83
Rot. Bonds3

About 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene

8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene (PubChem CID 123349007) has the molecular formula C22H24NS+ and a molecular weight of 334.51 g/mol. Its IUPAC name is 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene.

Molecular Properties

Compound Name8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene
PubChem CID123349007
Molecular FormulaC22H24NS+
Molecular Weight334.51 g/mol
Exact Mass334.16
IUPAC Name8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene
SMILESC=CC1(CC)c2ccccc2-c2c3ccsc3cc[n+]2C1(C)CC
InChIInChI=1S/C22H24NS/c1-5-21(4)22(6-2,7-3)18-11-9-8-10-16(18)20-17-13-15-24-19(17)12-14-23(20)21/h6,8-15H,2,5,7H2,1,3-4H3/q+1
InChIKeyFQLKBZIUTFRNPJ-UHFFFAOYSA-N
XLogP5.83
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.51
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene with MolForge

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Related Compounds

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12,13-diethyl-12,13-dimethyl-14-azoniaheptacyclo[20.3.1.120,24.02,19.04,17.05,14.06,11]heptacosa-2(19),3,5(14),6,8,10,15,17-octaene
CID 123908540
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123519733
(6R)-7-[2-[2-(1-ethenyl-4-phenylpyridin-1-ium-2-yl)phenyl]ethyl]-6,7-diethyl-2-heptan-2-yl-6-methylbenzo[a]quinolizin-5-ium
CID 174354456
2,5-diethyl-19-phenyl-1-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6,8,10,13,15,17,19-nonaene
CID 123331717
12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
CID 123584089
9-ethyl-9-propan-2-ylfluorene
CID 142424661
4-ethenyl-5-methyl-1-benzothiophene
CID 123205107
8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123918069
8-ethenyl-8,9-diethyl-9-methyl-11-phenyl-1,11,13-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaene
CID 123689717

Frequently Asked Questions

What is the IUPAC name of 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene?
The IUPAC name of 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene (CID 123349007) is 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene.
What is the SMILES notation for 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene?
The canonical SMILES for 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene is C=CC1(CC)c2ccccc2-c2c3ccsc3cc[n+]2C1(C)CC.
What is the InChIKey of 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene?
The InChIKey is FQLKBZIUTFRNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24NS/c1-5-21(4)22(6-2,7-3)18-11-9-8-10-16(18)20-17-13-15-24-19(17)12-14-23(20)21/h6,8-15H,2,5,7H2,1,3-4H3/q+1.
What are the key properties of 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene?
8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene has a molecular weight of 334.51 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethenyl-8,9-diethyl-9-methyl-14-thia-10-azoniatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,11,13(17),15-heptaene is sourced from PubChem (CID 123349007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).