3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene

C15H16N4+2 — CID 20784162

IUPAC3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene
SMILESCc1ccc2n1C13n4c(C)ccc4C=[N+]1CC[N+]3=C2
InChIInChI=1S/C15H16N4/c1-11-3-5-13-9-16-7-8-17-10-14-6-4-12(2)19(14)15(16,17)18(11)13/h3-6,9-10H,7-8H2,1-2H3/q+2
InChIKeyAPARVPROKSYHQI-UHFFFAOYSA-N
MW252.32 g/mol
LogP0.93
Rot. Bonds

About 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene

3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene (PubChem CID 20784162) has the molecular formula C15H16N4+2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene.

Molecular Properties

Compound Name3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene
PubChem CID20784162
Molecular FormulaC15H16N4+2
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene
SMILESCc1ccc2n1C13n4c(C)ccc4C=[N+]1CC[N+]3=C2
InChIInChI=1S/C15H16N4/c1-11-3-5-13-9-16-7-8-17-10-14-6-4-12(2)19(14)15(16,17)18(11)13/h3-6,9-10H,7-8H2,1-2H3/q+2
InChIKeyAPARVPROKSYHQI-UHFFFAOYSA-N
XLogP0.93
TPSA15.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.93
H-Bond Donors ≤ 50
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 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene?
The IUPAC name of 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene (CID 20784162) is 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene.
What is the SMILES notation for 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene?
The canonical SMILES for 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene is Cc1ccc2n1C13n4c(C)ccc4C=[N+]1CC[N+]3=C2.
What is the InChIKey of 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene?
The InChIKey is APARVPROKSYHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c1-11-3-5-13-9-16-7-8-17-10-14-6-4-12(2)19(14)15(16,17)18(11)13/h3-6,9-10H,7-8H2,1-2H3/q+2.
What are the key properties of 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene?
3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene has a molecular weight of 252.32 g/mol, XLogP of 0.93, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dimethyl-2,17-diaza-8,11-diazoniapentacyclo[9.6.0.01,8.02,6.013,17]heptadeca-3,5,7,11,13,15-hexaene is sourced from PubChem (CID 20784162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).