12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene

C20H17N2+ — CID 123878056

IUPAC12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene
SMILESCC1(C)C=Cc2cccc3c4ccccc4n4cc[n+]1c4c23
InChIInChI=1S/C20H17N2/c1-20(2)11-10-14-6-5-8-16-15-7-3-4-9-17(15)21-12-13-22(20)19(21)18(14)16/h3-13H,1-2H3/q+1
InChIKeyBGYXRUIUWNUQEM-UHFFFAOYSA-N
MW285.37 g/mol
LogP4.30
Rot. Bonds

About 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene

12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene (PubChem CID 123878056) has the molecular formula C20H17N2+ and a molecular weight of 285.37 g/mol. Its IUPAC name is 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene.

Molecular Properties

Compound Name12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene
PubChem CID123878056
Molecular FormulaC20H17N2+
Molecular Weight285.37 g/mol
Exact Mass285.14
IUPAC Name12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene
SMILESCC1(C)C=Cc2cccc3c4ccccc4n4cc[n+]1c4c23
InChIInChI=1S/C20H17N2/c1-20(2)11-10-14-6-5-8-16-15-7-3-4-9-17(15)21-12-13-22(20)19(21)18(14)16/h3-13H,1-2H3/q+1
InChIKeyBGYXRUIUWNUQEM-UHFFFAOYSA-N
XLogP4.30
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene?
The IUPAC name of 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene (CID 123878056) is 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene.
What is the SMILES notation for 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene?
The canonical SMILES for 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene is CC1(C)C=Cc2cccc3c4ccccc4n4cc[n+]1c4c23.
What is the InChIKey of 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene?
The InChIKey is BGYXRUIUWNUQEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N2/c1-20(2)11-10-14-6-5-8-16-15-7-3-4-9-17(15)21-12-13-22(20)19(21)18(14)16/h3-13H,1-2H3/q+1.
What are the key properties of 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene?
12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene has a molecular weight of 285.37 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-8-aza-11-azoniapentacyclo[9.7.2.02,7.08,20.015,19]icosa-1(18),2,4,6,9,11(20),13,15(19),16-nonaene is sourced from PubChem (CID 123878056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).