(1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate

C22H24BF4N3O — CID 46174217

IUPAC(1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
SMILESCCc1cccc(CC)c1-n1c[n+]2c(n1)CO[C@@H]1Cc3ccccc3[C@@H]12.F[B-](F)(F)F
InChIInChI=1S/C22H24N3O.BF4/c1-3-15-9-7-10-16(4-2)21(15)25-14-24-20(23-25)13-26-19-12-17-8-5-6-11-18(17)22(19)24;2-1(3,4)5/h5-11,14,19,22H,3-4,12-13H2,1-2H3;/q+1;-1/t19-,22+;/m1./s1
InChIKeyKKSQCAFJGFNWAN-GVWAYPJCSA-N
MW433.26 g/mol
LogP4.63
Rot. Bonds3

About (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate

(1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate (PubChem CID 46174217) has the molecular formula C22H24BF4N3O and a molecular weight of 433.26 g/mol. Its IUPAC name is (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate.

Molecular Properties

Compound Name(1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
PubChem CID46174217
Molecular FormulaC22H24BF4N3O
Molecular Weight433.26 g/mol
Exact Mass433.19
IUPAC Name(1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
SMILESCCc1cccc(CC)c1-n1c[n+]2c(n1)CO[C@@H]1Cc3ccccc3[C@@H]12.F[B-](F)(F)F
InChIInChI=1S/C22H24N3O.BF4/c1-3-15-9-7-10-16(4-2)21(15)25-14-24-20(23-25)13-26-19-12-17-8-5-6-11-18(17)22(19)24;2-1(3,4)5/h5-11,14,19,22H,3-4,12-13H2,1-2H3;/q+1;-1/t19-,22+;/m1./s1
InChIKeyKKSQCAFJGFNWAN-GVWAYPJCSA-N
XLogP4.63
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 54.63
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 (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
The IUPAC name of (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate (CID 46174217) is (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate.
What is the SMILES notation for (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
The canonical SMILES for (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate is CCc1cccc(CC)c1-n1c[n+]2c(n1)CO[C@@H]1Cc3ccccc3[C@@H]12.F[B-](F)(F)F.
What is the InChIKey of (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
The InChIKey is KKSQCAFJGFNWAN-GVWAYPJCSA-N. The full InChI is InChI=1S/C22H24N3O.BF4/c1-3-15-9-7-10-16(4-2)21(15)25-14-24-20(23-25)13-26-19-12-17-8-5-6-11-18(17)22(19)24;2-1(3,4)5/h5-11,14,19,22H,3-4,12-13H2,1-2H3;/q+1;-1/t19-,22+;/m1./s1.
What are the key properties of (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
(1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate has a molecular weight of 433.26 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-4-(2,6-diethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate is sourced from PubChem (CID 46174217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).