5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene

C15H17N4+ — CID 166010734

IUPAC5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene
SMILESCc1cccc2c1-c1n(cc[n+]1C)C1=NCCCN12
InChIInChI=1S/C15H17N4/c1-11-5-3-6-12-13(11)14-17(2)9-10-19(14)15-16-7-4-8-18(12)15/h3,5-6,9-10H,4,7-8H2,1-2H3/q+1
InChIKeyIQKWZYKWMWEURN-UHFFFAOYSA-N
MW253.33 g/mol
LogP1.72
Rot. Bonds

About 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene

5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene (PubChem CID 166010734) has the molecular formula C15H17N4+ and a molecular weight of 253.33 g/mol. Its IUPAC name is 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene.

Molecular Properties

Compound Name5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene
PubChem CID166010734
Molecular FormulaC15H17N4+
Molecular Weight253.33 g/mol
Exact Mass253.14
IUPAC Name5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene
SMILESCc1cccc2c1-c1n(cc[n+]1C)C1=NCCCN12
InChIInChI=1S/C15H17N4/c1-11-5-3-6-12-13(11)14-17(2)9-10-19(14)15-16-7-4-8-18(12)15/h3,5-6,9-10H,4,7-8H2,1-2H3/q+1
InChIKeyIQKWZYKWMWEURN-UHFFFAOYSA-N
XLogP1.72
TPSA24.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
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 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene?
The IUPAC name of 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene (CID 166010734) is 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene.
What is the SMILES notation for 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene?
The canonical SMILES for 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene is Cc1cccc2c1-c1n(cc[n+]1C)C1=NCCCN12.
What is the InChIKey of 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene?
The InChIKey is IQKWZYKWMWEURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N4/c1-11-5-3-6-12-13(11)14-17(2)9-10-19(14)15-16-7-4-8-18(12)15/h3,5-6,9-10H,4,7-8H2,1-2H3/q+1.
What are the key properties of 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene?
5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene has a molecular weight of 253.33 g/mol, XLogP of 1.72, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dimethyl-2,13,17-triaza-5-azoniatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11-hexaene is sourced from PubChem (CID 166010734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).