7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene

C18H28N3+ — CID 123411982

IUPAC7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene
SMILESCCC1(C)N2NC(C)C=C2c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C18H28N3/c1-6-17(5)18(7-2,8-3)20-12-10-9-11-15(20)16-13-14(4)19-21(16)17/h9-14,19H,6-8H2,1-5H3/q+1
InChIKeyCQMRZIWKMNONEJ-UHFFFAOYSA-N
MW286.44 g/mol
LogP3.22
Rot. Bonds3

About 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene

7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene (PubChem CID 123411982) has the molecular formula C18H28N3+ and a molecular weight of 286.44 g/mol. Its IUPAC name is 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene.

Molecular Properties

Compound Name7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene
PubChem CID123411982
Molecular FormulaC18H28N3+
Molecular Weight286.44 g/mol
Exact Mass286.23
IUPAC Name7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene
SMILESCCC1(C)N2NC(C)C=C2c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C18H28N3/c1-6-17(5)18(7-2,8-3)20-12-10-9-11-15(20)16-13-14(4)19-21(16)17/h9-14,19H,6-8H2,1-5H3/q+1
InChIKeyCQMRZIWKMNONEJ-UHFFFAOYSA-N
XLogP3.22
TPSA19.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene?
The IUPAC name of 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene (CID 123411982) is 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene.
What is the SMILES notation for 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene?
The canonical SMILES for 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene is CCC1(C)N2NC(C)C=C2c2cccc[n+]2C1(CC)CC.
What is the InChIKey of 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene?
The InChIKey is CQMRZIWKMNONEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N3/c1-6-17(5)18(7-2,8-3)20-12-10-9-11-15(20)16-13-14(4)19-21(16)17/h9-14,19H,6-8H2,1-5H3/q+1.
What are the key properties of 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene?
7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene has a molecular weight of 286.44 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,8-triethyl-4,7-dimethyl-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene is sourced from PubChem (CID 123411982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).