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

C21H16N5+ — CID 162241024

IUPAC3-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
SMILESCn1c2cccnc2c2c1[n+]1c(n2-c2ccccc2)-c2cnccc2C1
InChIInChI=1S/C21H16N5/c1-24-17-8-5-10-23-18(17)19-21(24)25-13-14-9-11-22-12-16(14)20(25)26(19)15-6-3-2-4-7-15/h2-12H,13H2,1H3/q+1
InChIKeyFECSAZQWWOJKSR-UHFFFAOYSA-N
MW338.39 g/mol
LogP3.23
Rot. Bonds1

About 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

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 (PubChem CID 162241024) has the molecular formula C21H16N5+ and a molecular weight of 338.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID162241024
Molecular FormulaC21H16N5+
Molecular Weight338.39 g/mol
Exact Mass338.14
IUPAC Name3-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
SMILESCn1c2cccnc2c2c1[n+]1c(n2-c2ccccc2)-c2cnccc2C1
InChIInChI=1S/C21H16N5/c1-24-17-8-5-10-23-18(17)19-21(24)25-13-14-9-11-22-12-16(14)20(25)26(19)15-6-3-2-4-7-15/h2-12H,13H2,1H3/q+1
InChIKeyFECSAZQWWOJKSR-UHFFFAOYSA-N
XLogP3.23
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
9-methyl-11-phenyl-4,9,11-triaza-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 160976218
11-methyl-3-(trideuteriomethyl)-3,8,11-triaza-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 161258557
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
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
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
9,11-diphenyl-5,9,11,15-tetraza-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 161028085
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-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
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
3,11-bis(trideuteriomethyl)-3,7,11,15-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 160771684

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c2cccnc2c2c1[n+]1c(n2-c2ccccc2)-c2cnccc2C1.
What is the InChIKey of 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?
The InChIKey is FECSAZQWWOJKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N5/c1-24-17-8-5-10-23-18(17)19-21(24)25-13-14-9-11-22-12-16(14)20(25)26(19)15-6-3-2-4-7-15/h2-12H,13H2,1H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 338.39 g/mol, XLogP of 3.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162241024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).