11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene

C21H15N2S+ — CID 166029922

IUPAC11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene
SMILESCc1ccc2c3ccccc3[n+]3c4cccc5sn(C)c(c1c23)c54
InChIInChI=1S/C21H15N2S/c1-12-10-11-14-13-6-3-4-7-15(13)23-16-8-5-9-17-19(16)21(22(2)24-17)18(12)20(14)23/h3-11H,1-2H3/q+1
InChIKeyAZNFXUDJAJTAEQ-UHFFFAOYSA-N
MW327.43 g/mol
LogP5.18
Rot. Bonds

About 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene

11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene (PubChem CID 166029922) has the molecular formula C21H15N2S+ and a molecular weight of 327.43 g/mol. Its IUPAC name is 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene.

Molecular Properties

Compound Name11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene
PubChem CID166029922
Molecular FormulaC21H15N2S+
Molecular Weight327.43 g/mol
Exact Mass327.10
IUPAC Name11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene
SMILESCc1ccc2c3ccccc3[n+]3c4cccc5sn(C)c(c1c23)c54
InChIInChI=1S/C21H15N2S/c1-12-10-11-14-13-6-3-4-7-15(13)23-16-8-5-9-17-19(16)21(22(2)24-17)18(12)20(14)23/h3-11H,1-2H3/q+1
InChIKeyAZNFXUDJAJTAEQ-UHFFFAOYSA-N
XLogP5.18
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.43
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene with MolForge

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Related Compounds

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CID 165160964
1-methyldibenzothiophene
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3,4,9-trimethylperylene
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1,12-dimethyl-2-phenylimidazo[1,2-f]phenanthridin-4-ium
CID 155616035
2,9,10-trimethylperylene
CID 58193405
1,5,12-trimethyltriphenylene
CID 102264978
9-thia-2-azoniapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 4023684
5,6,9,10-tetramethylphenanthridin-5-ium
CID 157300513
11,12,15-trimethyl-22-thia-2-aza-12-azoniaheptacyclo[12.10.1.12,9.03,8.018,25.019,23.013,26]hexacosa-1(24),3,5,7,9(26),10,12,14,16,18(25),19(23),20-dodecaene
CID 170684192

Frequently Asked Questions

What is the IUPAC name of 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene?
The IUPAC name of 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene (CID 166029922) is 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene.
What is the SMILES notation for 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene?
The canonical SMILES for 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene is Cc1ccc2c3ccccc3[n+]3c4cccc5sn(C)c(c1c23)c54.
What is the InChIKey of 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene?
The InChIKey is AZNFXUDJAJTAEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N2S/c1-12-10-11-14-13-6-3-4-7-15(13)23-16-8-5-9-17-19(16)21(22(2)24-17)18(12)20(14)23/h3-11H,1-2H3/q+1.
What are the key properties of 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene?
11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene has a molecular weight of 327.43 g/mol, XLogP of 5.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14-dimethyl-15-thia-14-aza-1-azoniahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-1(20),2,4,6,8(21),9,11,13(22),16,18-decaene is sourced from PubChem (CID 166029922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).