2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene

C16H19N4+ — CID 123720479

IUPAC2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene
SMILESCCC12C=CC1(CC)[n+]1ccccc1-c1nc(C)nn12
InChIInChI=1S/C16H19N4/c1-4-15-9-10-16(15,5-2)20-14(17-12(3)18-20)13-8-6-7-11-19(13)15/h6-11H,4-5H2,1-3H3/q+1
InChIKeyKBIKKNIIEDYNTC-UHFFFAOYSA-N
MW267.36 g/mol
LogP2.34
Rot. Bonds2

About 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene

2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene (PubChem CID 123720479) has the molecular formula C16H19N4+ and a molecular weight of 267.36 g/mol. Its IUPAC name is 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene.

Molecular Properties

Compound Name2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene
PubChem CID123720479
Molecular FormulaC16H19N4+
Molecular Weight267.36 g/mol
Exact Mass267.16
IUPAC Name2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene
SMILESCCC12C=CC1(CC)[n+]1ccccc1-c1nc(C)nn12
InChIInChI=1S/C16H19N4/c1-4-15-9-10-16(15,5-2)20-14(17-12(3)18-20)13-8-6-7-11-19(13)15/h6-11H,4-5H2,1-3H3/q+1
InChIKeyKBIKKNIIEDYNTC-UHFFFAOYSA-N
XLogP2.34
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene with MolForge

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Related Compounds

4'-methyl-4-(trifluoromethyl)spiro[3,5,6,10-tetraza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaene-7,7'-3,5,6-triaza-8-azoniatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaene]
CID 159185795
4-tert-butyl-9-ethyl-9-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
CID 123409904
7,8-diethyl-4,7-dimethyl-8-[3-[6-(3-methyldibenzofuran-2-yl)pyrido[2,3-b]pyrazin-5-ium-5-yl]propyl]-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
CID 123836383
8,8-ditert-butyl-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 159940627
14-(7,7-diethyl-4-methyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-8-yl)-9-oxa-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene
CID 123585980
2,4-diethyl-3-methyl-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene
CID 123294446
2,5-diethyl-8-(trifluoromethyl)-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),9,11,13-tetraene
CID 123454799
14-(4-tert-butyl-9,9-diethyl-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl)-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123742843
2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
CID 153315437
1-methyl-2-(1-methylnaphthalen-2-yl)pyridin-1-ium
CID 59522858
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
8-methyl-7-(1-methylpyridin-1-ium-2-yl)isoquinoline
CID 140917887

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene?
The IUPAC name of 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene (CID 123720479) is 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene.
What is the SMILES notation for 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene?
The canonical SMILES for 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene is CCC12C=CC1(CC)[n+]1ccccc1-c1nc(C)nn12.
What is the InChIKey of 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene?
The InChIKey is KBIKKNIIEDYNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N4/c1-4-15-9-10-16(15,5-2)20-14(17-12(3)18-20)13-8-6-7-11-19(13)15/h6-11H,4-5H2,1-3H3/q+1.
What are the key properties of 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene?
2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene has a molecular weight of 267.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-8-methyl-6,7,9-triaza-1-azoniatetracyclo[9.4.0.02,5.06,10]pentadeca-1(15),3,7,9,11,13-hexaene is sourced from PubChem (CID 123720479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).