3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

C16H12N3S+ — CID 160936818

IUPAC3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
SMILESCn1c2ncccc2c2sc3[n+](c21)Cc1ccccc1-3
InChIInChI=1S/C16H12N3S/c1-18-14-12(7-4-8-17-14)13-15(18)19-9-10-5-2-3-6-11(10)16(19)20-13/h2-8H,9H2,1H3/q+1
InChIKeyNVWPCSRIXZKNAB-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.10
Rot. Bonds

About 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene

3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (PubChem CID 160936818) has the molecular formula C16H12N3S+ and a molecular weight of 278.36 g/mol. Its IUPAC name is 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.

Molecular Properties

Compound Name3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
PubChem CID160936818
Molecular FormulaC16H12N3S+
Molecular Weight278.36 g/mol
Exact Mass278.07
IUPAC Name3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
SMILESCn1c2ncccc2c2sc3[n+](c21)Cc1ccccc1-3
InChIInChI=1S/C16H12N3S/c1-18-14-12(7-4-8-17-14)13-15(18)19-9-10-5-2-3-6-11(10)16(19)20-13/h2-8H,9H2,1H3/q+1
InChIKeyNVWPCSRIXZKNAB-UHFFFAOYSA-N
XLogP3.10
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene with MolForge

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Related Compounds

3-methyl-11-thia-3,5,17-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 157242356
3-phenyl-11-thia-3,5,15-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 160598307
3-phenyl-11-thia-3,5,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 158288477
9-methyl-11-thia-7,9,15-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13(18),14,16-octaene
CID 162034722
3-phenyl-11-thia-3,17-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 158835844
11-thia-3,4,9-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 160634967
9,11-dithia-4-aza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3(8),4,6,13,15,17-octaene
CID 159350971
11-methyl-3,7,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 158051165
3-methyl-11-oxa-3,8-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 158764560
9-methylpyrido[2,3-b]indole
CID 12596580
13-methyl-1,13,15-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
CID 159783417
3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 161066329

Frequently Asked Questions

What is the IUPAC name of 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The IUPAC name of 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene (CID 160936818) is 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene.
What is the SMILES notation for 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The canonical SMILES for 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is Cn1c2ncccc2c2sc3[n+](c21)Cc1ccccc1-3.
What is the InChIKey of 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
The InChIKey is NVWPCSRIXZKNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N3S/c1-18-14-12(7-4-8-17-14)13-15(18)19-9-10-5-2-3-6-11(10)16(19)20-13/h2-8H,9H2,1H3/q+1.
What are the key properties of 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene?
3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene has a molecular weight of 278.36 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-11-thia-3,5-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene is sourced from PubChem (CID 160936818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).