5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene

C16H21N4+ — CID 91508445

IUPAC5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene
SMILESCCC1(C)c2ncn3ccn4cc[n+](c4c23)C1(C)CC
InChIInChI=1S/C16H21N4/c1-5-15(3)13-12-14-18(7-8-19(12)11-17-13)9-10-20(14)16(15,4)6-2/h7-11H,5-6H2,1-4H3/q+1
InChIKeyLSVNESPNSOKGNF-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.68
Rot. Bonds2

About 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene

5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene (PubChem CID 91508445) has the molecular formula C16H21N4+ and a molecular weight of 269.37 g/mol. Its IUPAC name is 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene.

Molecular Properties

Compound Name5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene
PubChem CID91508445
Molecular FormulaC16H21N4+
Molecular Weight269.37 g/mol
Exact Mass269.18
IUPAC Name5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene
SMILESCCC1(C)c2ncn3ccn4cc[n+](c4c23)C1(C)CC
InChIInChI=1S/C16H21N4/c1-5-15(3)13-12-14-18(7-8-19(12)11-17-13)9-10-20(14)16(15,4)6-2/h7-11H,5-6H2,1-4H3/q+1
InChIKeyLSVNESPNSOKGNF-UHFFFAOYSA-N
XLogP2.68
TPSA25.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene with MolForge

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Related Compounds

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CID 97515640
4-Methyl-7-[(1-methylimidazol-2-yl)methyl]-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 97515764
7-[(1-Methylimidazol-2-yl)methyl]-4-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
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7-[[2-(5-Fluoro-2,3-dihydropyridin-6-yl)imidazol-1-yl]methyl]-8-propylimidazo[1,2-c]pyrimidine
CID 142996604
US12410160, Example 394
CID 165396352
5-butyl-1'-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72923922
CID 58162794
CID 58162794
1,3,8-Tritert-butylimidazo[1,5-a]pyrazine
CID 58432951
3,3,5,5-Tetramethyl-4-propan-2-yl-1,4,8,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 59596034
3,3,5,5-Tetramethyl-4-propan-2-yl-1,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 59596041
3,3,5,5-Tetramethyl-4-propan-2-yl-1,4,7,10-tetrazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene
CID 59596044
3,8-Ditert-butyl-1-ethylimidazo[1,5-a]pyrazine
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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene?
The IUPAC name of 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene (CID 91508445) is 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene.
What is the SMILES notation for 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene?
The canonical SMILES for 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene is CCC1(C)c2ncn3ccn4cc[n+](c4c23)C1(C)CC.
What is the InChIKey of 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene?
The InChIKey is LSVNESPNSOKGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N4/c1-5-15(3)13-12-14-18(7-8-19(12)11-17-13)9-10-20(14)16(15,4)6-2/h7-11H,5-6H2,1-4H3/q+1.
What are the key properties of 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene?
5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene has a molecular weight of 269.37 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-5,6-dimethyl-1,3,10-triaza-7-azoniatetracyclo[5.5.2.04,13.010,14]tetradeca-2,4(13),7(14),8,11-pentaene is sourced from PubChem (CID 91508445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).