10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene

C21H16NS2+ — CID 153422116

IUPAC10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
SMILESCc1c(-c2c3sc4sccc4c3cc[n+]2C)ccc2ccccc12
InChIInChI=1S/C21H16NS2/c1-13-15-6-4-3-5-14(15)7-8-16(13)19-20-17(9-11-22(19)2)18-10-12-23-21(18)24-20/h3-12H,1-2H3/q+1
InChIKeyZGCQLGFSRGUHRX-UHFFFAOYSA-N
MW346.50 g/mol
LogP6.07
Rot. Bonds1

About 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene

10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene (PubChem CID 153422116) has the molecular formula C21H16NS2+ and a molecular weight of 346.50 g/mol. Its IUPAC name is 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene.

Molecular Properties

Compound Name10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
PubChem CID153422116
Molecular FormulaC21H16NS2+
Molecular Weight346.50 g/mol
Exact Mass346.07
IUPAC Name10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene
SMILESCc1c(-c2c3sc4sccc4c3cc[n+]2C)ccc2ccccc12
InChIInChI=1S/C21H16NS2/c1-13-15-6-4-3-5-14(15)7-8-16(13)19-20-17(9-11-22(19)2)18-10-12-23-21(18)24-20/h3-12H,1-2H3/q+1
InChIKeyZGCQLGFSRGUHRX-UHFFFAOYSA-N
XLogP6.07
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.50
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene with MolForge

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Related Compounds

8-carbazol-9-yl-2-methyl-1-(1-methylnaphthalen-2-yl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459094
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
10-methyl-9-(1-methylnaphthalen-2-yl)-3,7-diselena-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 167427603
9-methyl-10-(1-methylnaphthalen-2-yl)-3,7-dithia-9-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene
CID 153422108
1-methyl-2-(1-methylnaphthalen-2-yl)-3-(2-methylprop-1-enylsulfanyl)pyridin-1-ium-4-amine
CID 170194374
1-(4-tert-butyl-1-methylnaphthalen-2-yl)-2-methylisoquinolin-2-ium
CID 166054743
24-methyl-25-(2-methylphenyl)-27-thia-24-azoniahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-1(20),2,4,6,8,10,12,14,16,18,21(26),22,24-tridecaene
CID 168811563
8-carbazol-9-yl-2-methyl-1-(2,3,5-trimethylphenyl)-[1]benzothiolo[2,3-c]pyridin-2-ium
CID 171459330
15-(4-tert-butyl-1-methylnaphthalen-2-yl)-3,3,4,4,5,5,6,6-octafluoro-14-methyl-17-thia-14-azoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),8,11(16),12,14-hexaene
CID 165383609
15,18,24-trimethyl-26-oxa-3,22-dithia-15-azoniaheptacyclo[14.10.1.02,10.04,9.012,27.017,25.019,23]heptacosa-1(27),2(10),4,6,8,11,13,15,17(25),18,20,23-dodecaene
CID 170655393
3-methyl-4-(1-methylnaphthalen-2-yl)-5H-cyclopenta[d]pyrimidin-3-ium
CID 159973513
CID 145493800
CID 145493800

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The IUPAC name of 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene (CID 153422116) is 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene.
What is the SMILES notation for 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The canonical SMILES for 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene is Cc1c(-c2c3sc4sccc4c3cc[n+]2C)ccc2ccccc12.
What is the InChIKey of 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
The InChIKey is ZGCQLGFSRGUHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NS2/c1-13-15-6-4-3-5-14(15)7-8-16(13)19-20-17(9-11-22(19)2)18-10-12-23-21(18)24-20/h3-12H,1-2H3/q+1.
What are the key properties of 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene?
10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene has a molecular weight of 346.50 g/mol, XLogP of 6.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-(1-methylnaphthalen-2-yl)-5,7-dithia-10-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2(6),3,9,11-pentaene is sourced from PubChem (CID 153422116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).