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

C15H11N4S+ — CID 157375868

IUPAC11-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
SMILESCn1c2[n+](c3sc4ncccc4c31)Cc1cnccc1-2
InChIInChI=1S/C15H11N4S/c1-18-12-11-3-2-5-17-13(11)20-15(12)19-8-9-7-16-6-4-10(9)14(18)19/h2-7H,8H2,1H3/q+1
InChIKeyMSZZXGZZDLDSPZ-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.50
Rot. Bonds

About 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

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 (PubChem CID 157375868) has the molecular formula C15H11N4S+ and a molecular weight of 279.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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
PubChem CID157375868
Molecular FormulaC15H11N4S+
Molecular Weight279.35 g/mol
Exact Mass279.07
IUPAC Name11-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
SMILESCn1c2[n+](c3sc4ncccc4c31)Cc1cnccc1-2
InChIInChI=1S/C15H11N4S/c1-18-12-11-3-2-5-17-13(11)20-15(12)19-8-9-7-16-6-4-10(9)14(18)19/h2-7H,8H2,1H3/q+1
InChIKeyMSZZXGZZDLDSPZ-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 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 with MolForge

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Related Compounds

11-methyl-3-thia-5,11,14-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 160958871
11-(trideuteriomethyl)-3-thia-11,16-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 158353309
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-phenyl-3,11,16-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 158735831
3-methyl-11-(trideuteriomethyl)-3,6,11,16-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 159731815
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-thia-8,11,14-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 160671829
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
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-3-thia-7,11,17-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 162020539
11-methyl-3-oxa-7,11,17-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 158559201
11-methyl-3,6,9,11,16-pentaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 162260297

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2[n+](c3sc4ncccc4c31)Cc1cnccc1-2.
What is the InChIKey of 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?
The InChIKey is MSZZXGZZDLDSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N4S/c1-18-12-11-3-2-5-17-13(11)20-15(12)19-8-9-7-16-6-4-10(9)14(18)19/h2-7H,8H2,1H3/q+1.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 157375868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).