11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene

C18H22BN2+ — CID 90977634

IUPAC11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene
SMILESCC1=C(B2C=CN3C(=C2)C[N+]2=C3CCC=C2)C(C)CC=C1
InChIInChI=1S/C18H22BN2/c1-14-6-5-7-15(2)18(14)19-9-11-21-16(12-19)13-20-10-4-3-8-17(20)21/h4-6,9-12,15H,3,7-8,13H2,1-2H3/q+1
InChIKeyMJPQOPAMXHLELS-UHFFFAOYSA-N
MW277.20 g/mol
LogP3.46
Rot. Bonds1

About 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene

11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene (PubChem CID 90977634) has the molecular formula C18H22BN2+ and a molecular weight of 277.20 g/mol. Its IUPAC name is 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene.

Molecular Properties

Compound Name11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene
PubChem CID90977634
Molecular FormulaC18H22BN2+
Molecular Weight277.20 g/mol
Exact Mass277.19
IUPAC Name11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene
SMILESCC1=C(B2C=CN3C(=C2)C[N+]2=C3CCC=C2)C(C)CC=C1
InChIInChI=1S/C18H22BN2/c1-14-6-5-7-15(2)18(14)19-9-11-21-16(12-19)13-20-10-4-3-8-17(20)21/h4-6,9-12,15H,3,7-8,13H2,1-2H3/q+1
InChIKeyMJPQOPAMXHLELS-UHFFFAOYSA-N
XLogP3.46
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene with MolForge

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Related Compounds

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CID 89973201
11-(2,6-Dimethylcyclohexa-1,3-dien-1-yl)-11-aza-7-azonia-1-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene
CID 90977332
4-[2,3-Dimethyl-5-(4-methylidenecyclohexa-2,5-dien-1-ylidene)imidazol-4-ylidene]-1-methylpyridine
CID 129066267
2-Cyclohexa-1,5-dien-1-yl-1,5-dimethyl-5,6-dihydrobenzimidazole
CID 130242137
(1E)-N,N-dimethyl-1-[(5Z)-1-methyl-5-[(Z)-2-methylhex-4-en-3-ylidene]-2-prop-2-enylimidazol-4-ylidene]methanamine
CID 135136862
(1E)-N,N-dimethyl-1-[(5Z)-1-methyl-2-(3-methylbutyl)-5-[(Z)-pent-3-en-2-ylidene]imidazol-4-ylidene]methanamine
CID 135142718
1,6-Dimethyl-2-[(4-methylidenepiperidin-1-yl)methyl]-5,6-dihydrobenzimidazole
CID 143552600
2-[(1R)-cyclohexa-2,4-dien-1-yl]-1,7-dimethyl-3a,7a-dihydrobenzimidazole
CID 143742383
8-Ethyl-2-propan-2-yl-2,3-dihydroimidazo[1,2-a]pyridine
CID 144871826
2-Methyl-8-propan-2-yl-2,3-dihydroimidazo[1,2-a]pyridine
CID 144871853
2,8-Di(propan-2-yl)-2,3-dihydroimidazo[1,2-a]pyridine
CID 144871859

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene?
The IUPAC name of 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene (CID 90977634) is 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene.
What is the SMILES notation for 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene?
The canonical SMILES for 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene is CC1=C(B2C=CN3C(=C2)C[N+]2=C3CCC=C2)C(C)CC=C1.
What is the InChIKey of 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene?
The InChIKey is MJPQOPAMXHLELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BN2/c1-14-6-5-7-15(2)18(14)19-9-11-21-16(12-19)13-20-10-4-3-8-17(20)21/h4-6,9-12,15H,3,7-8,13H2,1-2H3/q+1.
What are the key properties of 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene?
11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene has a molecular weight of 277.20 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-dimethylcyclohexa-1,3-dien-1-yl)-1-aza-7-azonia-11-boratricyclo[7.4.0.02,7]trideca-2(7),5,9,12-tetraene is sourced from PubChem (CID 90977634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).