3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene

C18H14N3+ — CID 170235939

IUPAC3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
SMILESCc1ccc2ccc3ccn4c5cnc[n+](C)c5c1c2c34
InChIInChI=1S/C18H14N3/c1-11-3-4-12-5-6-13-7-8-21-14-9-19-10-20(2)18(14)15(11)16(12)17(13)21/h3-10H,1-2H3/q+1
InChIKeyXVORKJBLAHSLTL-UHFFFAOYSA-N
MW272.33 g/mol
LogP3.36
Rot. Bonds

About 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene

3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene (PubChem CID 170235939) has the molecular formula C18H14N3+ and a molecular weight of 272.33 g/mol. Its IUPAC name is 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene.

Molecular Properties

Compound Name3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
PubChem CID170235939
Molecular FormulaC18H14N3+
Molecular Weight272.33 g/mol
Exact Mass272.12
IUPAC Name3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene
SMILESCc1ccc2ccc3ccn4c5cnc[n+](C)c5c1c2c34
InChIInChI=1S/C18H14N3/c1-11-3-4-12-5-6-13-7-8-21-14-9-19-10-20(2)18(14)15(11)16(12)17(13)21/h3-10H,1-2H3/q+1
InChIKeyXVORKJBLAHSLTL-UHFFFAOYSA-N
XLogP3.36
TPSA21.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 53.36
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 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene?
The IUPAC name of 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene (CID 170235939) is 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene.
What is the SMILES notation for 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene?
The canonical SMILES for 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene is Cc1ccc2ccc3ccn4c5cnc[n+](C)c5c1c2c34.
What is the InChIKey of 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene?
The InChIKey is XVORKJBLAHSLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N3/c1-11-3-4-12-5-6-13-7-8-21-14-9-19-10-20(2)18(14)15(11)16(12)17(13)21/h3-10H,1-2H3/q+1.
What are the key properties of 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene?
3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene has a molecular weight of 272.33 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,17-dimethyl-5,8-diaza-3-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,9,11(19),12,14(18),15-nonaene is sourced from PubChem (CID 170235939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).