8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C20H27BN3+ — CID 91065456

IUPAC8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(C)B2N(C)c3ccccc3N2c2cccc[n+]2C1(C)CC
InChIInChI=1S/C20H27BN3/c1-6-19(3)20(4,7-2)23-15-11-10-14-18(23)24-17-13-9-8-12-16(17)22(5)21(19)24/h8-15H,6-7H2,1-5H3/q+1
InChIKeyVACJMDZKSJWULZ-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.36
Rot. Bonds2

About 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 91065456) has the molecular formula C20H27BN3+ and a molecular weight of 320.27 g/mol. Its IUPAC name is 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

Compound Name8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
PubChem CID91065456
Molecular FormulaC20H27BN3+
Molecular Weight320.27 g/mol
Exact Mass320.23
IUPAC Name8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
SMILESCCC1(C)B2N(C)c3ccccc3N2c2cccc[n+]2C1(C)CC
InChIInChI=1S/C20H27BN3/c1-6-19(3)20(4,7-2)23-15-11-10-14-18(23)24-17-13-9-8-12-16(17)22(5)21(19)24/h8-15H,6-7H2,1-5H3/q+1
InChIKeyVACJMDZKSJWULZ-UHFFFAOYSA-N
XLogP4.36
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene with MolForge

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Related Compounds

8,9-diethyl-6-(fluoromethyl)-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 90714055
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
7,8-diethyl-5,7-dimethyl-8-prop-1-en-2-yl-2,5-diaza-9-azonia-6-boratricyclo[7.4.0.02,6]trideca-1(13),9,11-triene
CID 90891338
11-(3,5-difluoro-2-pyridinyl)-8,9-diethyl-3,5-difluoro-8,9-dimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
CID 91617375
14-(2,6-dimethylphenyl)-8,9-diethyl-8-methyl-9-[1-[1-methyl-3-(2-methylphenyl)-2H-benzimidazol-2-yl]propan-2-yl]-1-aza-7-azonia-14-boratricyclo[8.4.0.02,7]tetradeca-2,4,6,10,12-pentaene
CID 91590496
N,2-bis(aminomethylidene)-3,4-diethyl-N',3,4-trimethyl-1-methylimino-[1,5,2]diazaborinino[1,2-a][1,3,2]benzodiazaborol-2-ium-6-carboximidamide
CID 91412754
6-ethyl-6,7-dimethyl-7-propylbenzo[a]quinolizin-5-ium
CID 123837266
6,7-diethyl-10-fluoro-6,7-dimethylbenzo[a]quinolizin-5-ium
CID 123834920
1-butyl-2,2-dimethyl-3H-indole
CID 18788042
2-[4-(1,3-dimethyl-1,3,2-benzodiazaborol-2-yl)phenyl]-1,3-dimethyl-1,3,2-benzodiazaborole
CID 161478408
6,7-diethyl-6,7,14,16,18-pentamethyl-5-azoniaoctacyclo[10.9.2.05,22.08,23.013,21.014,17.016,18.017,20]tricosa-1(22),2,4,8,10,12(23),13(21)-heptaene
CID 123287436
12,12-bis(2,2-dimethylpropyl)-6,7-diethyl-6,7-dimethylindeno[2,1-a]quinolizin-5-ium
CID 123584089

Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The IUPAC name of 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 91065456) is 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.
What is the SMILES notation for 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The canonical SMILES for 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is CCC1(C)B2N(C)c3ccccc3N2c2cccc[n+]2C1(C)CC.
What is the InChIKey of 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
The InChIKey is VACJMDZKSJWULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN3/c1-6-19(3)20(4,7-2)23-15-11-10-14-18(23)24-17-13-9-8-12-16(17)22(5)21(19)24/h8-15H,6-7H2,1-5H3/q+1.
What are the key properties of 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?
8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 320.27 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-8,9,11-trimethyl-1,11-diaza-7-azonia-10-boratetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 91065456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).