13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene

C16H13N4+ — CID 160829920

IUPAC13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene
SMILESCn1c2ccccc2n2c3[n+](cc12)Cc1cccnc1-3
InChIInChI=1S/C16H13N4/c1-18-12-6-2-3-7-13(12)20-14(18)10-19-9-11-5-4-8-17-15(11)16(19)20/h2-8,10H,9H2,1H3/q+1
InChIKeyJBEUJYYFGWMWAL-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.14
Rot. Bonds

About 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene

13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene (PubChem CID 160829920) has the molecular formula C16H13N4+ and a molecular weight of 261.31 g/mol. Its IUPAC name is 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene.

Molecular Properties

Compound Name13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene
PubChem CID160829920
Molecular FormulaC16H13N4+
Molecular Weight261.31 g/mol
Exact Mass261.11
IUPAC Name13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene
SMILESCn1c2ccccc2n2c3[n+](cc12)Cc1cccnc1-3
InChIInChI=1S/C16H13N4/c1-18-12-6-2-3-7-13(12)20-14(18)10-19-9-11-5-4-8-17-15(11)16(19)20/h2-8,10H,9H2,1H3/q+1
InChIKeyJBEUJYYFGWMWAL-UHFFFAOYSA-N
XLogP2.14
TPSA26.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene with MolForge

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Related Compounds

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
13-methyl-1,7,13,15-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
CID 160920064
13-methyl-1,6,13,17-tetraza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14(19),15,17-octaene
CID 160798635
3,11-bis(trideuteriomethyl)-3,11,14-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 160585245
11-(trideuteriomethyl)-8,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2,4,6,9,13(18),14,16-octaene
CID 158630013
9-methyl-11-oxa-9,14-diaza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),3,5,7,13(18),14,16-octaene
CID 162265821
11-methyl-3-oxa-11,14-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 158850078
3-phenyl-11-(trideuteriomethyl)-3,11,14-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 160585246
3-phenyl-11-(trideuteriomethyl)-3,8,11,14-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 158828153
3-methyl-11-phenyl-3,6,11,14-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 158318314
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
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

Frequently Asked Questions

What is the IUPAC name of 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene?
The IUPAC name of 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene (CID 160829920) is 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene.
What is the SMILES notation for 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene?
The canonical SMILES for 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene is Cn1c2ccccc2n2c3[n+](cc12)Cc1cccnc1-3.
What is the InChIKey of 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene?
The InChIKey is JBEUJYYFGWMWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N4/c1-18-12-6-2-3-7-13(12)20-14(18)10-19-9-11-5-4-8-17-15(11)16(19)20/h2-8,10H,9H2,1H3/q+1.
What are the key properties of 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene?
13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene has a molecular weight of 261.31 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methyl-1,4,13-triaza-10-azoniapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3(8),4,6,11,14,16,18-octaene is sourced from PubChem (CID 160829920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).