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

C15H11N4S+ — CID 162034722

IUPAC9-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
SMILESCn1c2ncccc2c2c1sc1[n+]2Cc2ccncc2-1
InChIInChI=1S/C15H11N4S/c1-18-13-10(3-2-5-17-13)12-15(18)20-14-11-7-16-6-4-9(11)8-19(12)14/h2-7H,8H2,1H3/q+1
InChIKeyKSXZKHFNWOFBNR-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.50
Rot. Bonds

About 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

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 (PubChem CID 162034722) has the molecular formula C15H11N4S+ and a molecular weight of 279.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID162034722
Molecular FormulaC15H11N4S+
Molecular Weight279.35 g/mol
Exact Mass279.07
IUPAC Name9-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
SMILESCn1c2ncccc2c2c1sc1[n+]2Cc2ccncc2-1
InChIInChI=1S/C15H11N4S/c1-18-13-10(3-2-5-17-13)12-15(18)20-14-11-7-16-6-4-9(11)8-19(12)14/h2-7H,8H2,1H3/q+1
InChIKeyKSXZKHFNWOFBNR-UHFFFAOYSA-N
XLogP2.50
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
11-methyl-3-thia-8,11,15-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 159656728
11-methyl-3-thia-5,11,16-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 157375868
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
9-phenyl-11-thia-5,9,17-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 158499378
3,11-dimethyl-3,11,15-triaza-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 161097527
11-methyl-3-oxa-11,15-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 161057743
11-phenyl-9-oxa-7,11,15-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 160655052
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
3-methyl-11-phenyl-3,8,11,15-tetraza-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 162241024
11-phenyl-4,8,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 163636155

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2ncccc2c2c1sc1[n+]2Cc2ccncc2-1.
What is the InChIKey of 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?
The InChIKey is KSXZKHFNWOFBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N4S/c1-18-13-10(3-2-5-17-13)12-15(18)20-14-11-7-16-6-4-9(11)8-19(12)14/h2-7H,8H2,1H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 279.35 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162034722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).