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

C21H16NS2+ — CID 153422108

IUPAC9-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
SMILESCc1c(-c2ccc3c4sccc4sc3[n+]2C)ccc2ccccc12
InChIInChI=1S/C21H16NS2/c1-13-15-6-4-3-5-14(15)7-8-16(13)18-10-9-17-20-19(11-12-23-20)24-21(17)22(18)2/h3-12H,1-2H3/q+1
InChIKeySGLUZFFXRVUYSB-UHFFFAOYSA-N
MW346.50 g/mol
LogP6.07
Rot. Bonds1

About 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

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 (PubChem CID 153422108) has the molecular formula C21H16NS2+ and a molecular weight of 346.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID153422108
Molecular FormulaC21H16NS2+
Molecular Weight346.50 g/mol
Exact Mass346.07
IUPAC Name9-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
SMILESCc1c(-c2ccc3c4sccc4sc3[n+]2C)ccc2ccccc12
InChIInChI=1S/C21H16NS2/c1-13-15-6-4-3-5-14(15)7-8-16(13)18-10-9-17-20-19(11-12-23-20)24-21(17)22(18)2/h3-12H,1-2H3/q+1
InChIKeySGLUZFFXRVUYSB-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 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 with MolForge

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Related Compounds

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CID 153422116
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thieno[3,2-b][1]benzothiole
CID 605457
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CID 145347991
1-methyl-2-(4-methylphenanthren-3-yl)-5-propan-2-ylquinolin-1-ium
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4,8-dithiapentacyclo[10.8.0.02,9.03,7.014,19]icosa-1(20),2(9),3(7),5,10,12,14,16,18-nonaene
CID 147364120
4,8-dithia-11-azapentacyclo[10.8.0.02,9.03,7.013,18]icosa-1(12),2(9),3(7),5,13,15,17,19-octaen-10-one
CID 14874972
2-[4-(1-methylnaphthalen-2-yl)phenyl]dibenzothiophene
CID 135245249
5-cyclopentyl-1-methyl-2-(4-methylphenanthren-3-yl)quinolin-1-ium
CID 170405655
[1]benzothiolo[7,6-b][1]benzothiole
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2ccc3c4sccc4sc3[n+]2C)ccc2ccccc12.
What is the InChIKey of 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?
The InChIKey is SGLUZFFXRVUYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16NS2/c1-13-15-6-4-3-5-14(15)7-8-16(13)18-10-9-17-20-19(11-12-23-20)24-21(17)22(18)2/h3-12H,1-2H3/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 153422108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).