4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene

C20H33N4+ — CID 123943678

IUPAC4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene
SMILESCCC1(C)N2NC(C(C)(C)C)N=C2c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C20H33N4/c1-8-19(7)20(9-2,10-3)23-14-12-11-13-15(23)16-21-17(18(4,5)6)22-24(16)19/h11-14,17,22H,8-10H2,1-7H3/q+1
InChIKeyOUBMPNMJQRBKJJ-UHFFFAOYSA-N
MW329.51 g/mol
LogP3.61
Rot. Bonds3

About 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene

4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene (PubChem CID 123943678) has the molecular formula C20H33N4+ and a molecular weight of 329.51 g/mol. Its IUPAC name is 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene.

Molecular Properties

Compound Name4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene
PubChem CID123943678
Molecular FormulaC20H33N4+
Molecular Weight329.51 g/mol
Exact Mass329.27
IUPAC Name4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene
SMILESCCC1(C)N2NC(C(C)(C)C)N=C2c2cccc[n+]2C1(CC)CC
InChIInChI=1S/C20H33N4/c1-8-19(7)20(9-2,10-3)23-14-12-11-13-15(23)16-21-17(18(4,5)6)22-24(16)19/h11-14,17,22H,8-10H2,1-7H3/q+1
InChIKeyOUBMPNMJQRBKJJ-UHFFFAOYSA-N
XLogP3.61
TPSA31.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene?
The IUPAC name of 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene (CID 123943678) is 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene.
What is the SMILES notation for 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene?
The canonical SMILES for 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene is CCC1(C)N2NC(C(C)(C)C)N=C2c2cccc[n+]2C1(CC)CC.
What is the InChIKey of 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene?
The InChIKey is OUBMPNMJQRBKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N4/c1-8-19(7)20(9-2,10-3)23-14-12-11-13-15(23)16-21-17(18(4,5)6)22-24(16)19/h11-14,17,22H,8-10H2,1-7H3/q+1.
What are the key properties of 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene?
4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene has a molecular weight of 329.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-7,8,8-triethyl-7-methyl-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,9,11-tetraene is sourced from PubChem (CID 123943678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).