5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene

C17H14N3+ — CID 163957773

IUPAC5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene
SMILESCc1c2cnc3cc4ccccc4cc3c2nc[n+]1C
InChIInChI=1S/C17H14N3/c1-11-15-9-18-16-8-13-6-4-3-5-12(13)7-14(16)17(15)19-10-20(11)2/h3-10H,1-2H3/q+1
InChIKeyOEIMTUUUUXHOAA-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.07
Rot. Bonds

About 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene

5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene (PubChem CID 163957773) has the molecular formula C17H14N3+ and a molecular weight of 260.32 g/mol. Its IUPAC name is 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene
PubChem CID163957773
Molecular FormulaC17H14N3+
Molecular Weight260.32 g/mol
Exact Mass260.12
IUPAC Name5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene
SMILESCc1c2cnc3cc4ccccc4cc3c2nc[n+]1C
InChIInChI=1S/C17H14N3/c1-11-15-9-18-16-8-13-6-4-3-5-12(13)7-14(16)17(15)19-10-20(11)2/h3-10H,1-2H3/q+1
InChIKeyOEIMTUUUUXHOAA-UHFFFAOYSA-N
XLogP3.07
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene?
The IUPAC name of 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene (CID 163957773) is 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene.
What is the SMILES notation for 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene?
The canonical SMILES for 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene is Cc1c2cnc3cc4ccccc4cc3c2nc[n+]1C.
What is the InChIKey of 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene?
The InChIKey is OEIMTUUUUXHOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N3/c1-11-15-9-18-16-8-13-6-4-3-5-12(13)7-14(16)17(15)19-10-20(11)2/h3-10H,1-2H3/q+1.
What are the key properties of 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene?
5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene has a molecular weight of 260.32 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3,9-diaza-5-azoniatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,10,12,14,16-nonaene is sourced from PubChem (CID 163957773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).