7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene

C20H26BN4+ — CID 91081737

IUPAC7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene
SMILESCCC1(C)B2N(c3ccccn3)C=CN2c2cccc[n+]2C1(C)CC
InChIInChI=1S/C20H26BN4/c1-5-19(3)20(4,6-2)23-14-10-8-12-18(23)25-16-15-24(21(19)25)17-11-7-9-13-22-17/h7-16H,5-6H2,1-4H3/q+1
InChIKeyIKAJSDBEDOMLQK-UHFFFAOYSA-N
MW333.27 g/mol
LogP3.96
Rot. Bonds3

About 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene

7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene (PubChem CID 91081737) has the molecular formula C20H26BN4+ and a molecular weight of 333.27 g/mol. Its IUPAC name is 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene.

Molecular Properties

Compound Name7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene
PubChem CID91081737
Molecular FormulaC20H26BN4+
Molecular Weight333.27 g/mol
Exact Mass333.22
IUPAC Name7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene
SMILESCCC1(C)B2N(c3ccccn3)C=CN2c2cccc[n+]2C1(C)CC
InChIInChI=1S/C20H26BN4/c1-5-19(3)20(4,6-2)23-14-10-8-12-18(23)25-16-15-24(21(19)25)17-11-7-9-13-22-17/h7-16H,5-6H2,1-4H3/q+1
InChIKeyIKAJSDBEDOMLQK-UHFFFAOYSA-N
XLogP3.96
TPSA23.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene?
The IUPAC name of 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene (CID 91081737) is 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene.
What is the SMILES notation for 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene?
The canonical SMILES for 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene is CCC1(C)B2N(c3ccccn3)C=CN2c2cccc[n+]2C1(C)CC.
What is the InChIKey of 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene?
The InChIKey is IKAJSDBEDOMLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BN4/c1-5-19(3)20(4,6-2)23-14-10-8-12-18(23)25-16-15-24(21(19)25)17-11-7-9-13-22-17/h7-16H,5-6H2,1-4H3/q+1.
What are the key properties of 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene?
7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene has a molecular weight of 333.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethyl-7,8-dimethyl-5-pyridin-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),3,9,11-tetraene is sourced from PubChem (CID 91081737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).