3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

C18H16N3+ — CID 161066329

IUPAC3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCn1c2[n+](c3c1c1ccccc1n3C)Cc1ccccc1-2
InChIInChI=1S/C18H16N3/c1-19-15-10-6-5-9-14(15)16-18(19)21-11-12-7-3-4-8-13(12)17(21)20(16)2/h3-10H,11H2,1-2H3/q+1
InChIKeyOILRDANLIGOHHP-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.99
Rot. Bonds

About 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene

3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (PubChem CID 161066329) has the molecular formula C18H16N3+ and a molecular weight of 274.35 g/mol. Its IUPAC name is 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.

Molecular Properties

Compound Name3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
PubChem CID161066329
Molecular FormulaC18H16N3+
Molecular Weight274.35 g/mol
Exact Mass274.13
IUPAC Name3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
SMILESCn1c2[n+](c3c1c1ccccc1n3C)Cc1ccccc1-2
InChIInChI=1S/C18H16N3/c1-19-15-10-6-5-9-14(15)16-18(19)21-11-12-7-3-4-8-13(12)17(21)20(16)2/h3-10H,11H2,1-2H3/q+1
InChIKeyOILRDANLIGOHHP-UHFFFAOYSA-N
XLogP2.99
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene with MolForge

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Related Compounds

3,11-bis(trideuteriomethyl)-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 159604546
3,11-dimethyl-3,11,15-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 161097527
11-methyl-3-(trideuteriomethyl)-3,8,11-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaene
CID 161258557
11-methyl-3-phenyl-3,11,16-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 158735831
3,11-bis(trideuteriomethyl)-3,11,14-triaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 160585245
3-methyl-11-(trideuteriomethyl)-3,6,11,16-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 159731815
5-[9-methyl-1,3-di(propan-2-yl)carbazol-4-yl]-11H-isoindolo[2,1-a]benzimidazol-10-ium
CID 157249420
3,11-bis(trideuteriomethyl)-3,7,11,15-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 160771684
11-methyl-3,7,9,11-tetraza-1-azoniapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 158051165
11-methyl-3-oxa-11,15-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13(18),14,16-octaene
CID 161057743
ethane;bis(9-methylcarbazole)
CID 159710949
3-methyl-11-phenyl-3,6,11,14-tetraza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13(18),14,16-octaene
CID 158318314

Frequently Asked Questions

What is the IUPAC name of 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The IUPAC name of 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene (CID 161066329) is 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene.
What is the SMILES notation for 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The canonical SMILES for 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is Cn1c2[n+](c3c1c1ccccc1n3C)Cc1ccccc1-2.
What is the InChIKey of 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
The InChIKey is OILRDANLIGOHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N3/c1-19-15-10-6-5-9-14(15)16-18(19)21-11-12-7-3-4-8-13(12)17(21)20(16)2/h3-10H,11H2,1-2H3/q+1.
What are the key properties of 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene?
3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene has a molecular weight of 274.35 g/mol, XLogP of 2.99, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dimethyl-3,11-diaza-1-azoniapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene is sourced from PubChem (CID 161066329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).