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

C21H22BF4N3O — CID 54589441

IUPAC(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C21H22N3O.BF4/c1-13-8-14(2)20(15(3)9-13)24-12-23-19(22-24)11-25-18-10-16-6-4-5-7-17(16)21(18)23;2-1(3,4)5/h4-9,12,18,21H,10-11H2,1-3H3;/q+1;-1/t18-,21+;/m0./s1
InChIKeySWQQKCHLASULCF-OZYANKIXSA-N
MW419.23 g/mol
LogP4.43
Rot. Bonds1

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

(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate (PubChem CID 54589441) has the molecular formula C21H22BF4N3O and a molecular weight of 419.23 g/mol. Its IUPAC name is (1R,9S)-4-(2,4,6-trimethylphenyl)-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(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
PubChem CID54589441
Molecular FormulaC21H22BF4N3O
Molecular Weight419.23 g/mol
Exact Mass419.18
IUPAC Name(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate
SMILESCc1cc(C)c(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1.F[B-](F)(F)F
InChIInChI=1S/C21H22N3O.BF4/c1-13-8-14(2)20(15(3)9-13)24-12-23-19(22-24)11-25-18-10-16-6-4-5-7-17(16)21(18)23;2-1(3,4)5/h4-9,12,18,21H,10-11H2,1-3H3;/q+1;-1/t18-,21+;/m0./s1
InChIKeySWQQKCHLASULCF-OZYANKIXSA-N
XLogP4.43
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.23
LogP ≤ 54.43
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'}

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-(2,4,6-trimethylphenyl)-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 (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate (CID 54589441) is (1R,9S)-4-(2,4,6-trimethylphenyl)-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 (1R,9S)-4-(2,4,6-trimethylphenyl)-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 (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate is Cc1cc(C)c(-n2c[n+]3c(n2)CO[C@H]2Cc4ccccc4[C@H]23)c(C)c1.F[B-](F)(F)F.
What is the InChIKey of (1R,9S)-4-(2,4,6-trimethylphenyl)-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 SWQQKCHLASULCF-OZYANKIXSA-N. The full InChI is InChI=1S/C21H22N3O.BF4/c1-13-8-14(2)20(15(3)9-13)24-12-23-19(22-24)11-25-18-10-16-6-4-5-7-17(16)21(18)23;2-1(3,4)5/h4-9,12,18,21H,10-11H2,1-3H3;/q+1;-1/t18-,21+;/m0./s1.
What are the key properties of (1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene tetrafluoroborate?
(1R,9S)-4-(2,4,6-trimethylphenyl)-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 419.23 g/mol, XLogP of 4.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(2,4,6-trimethylphenyl)-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 54589441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).