10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene

C22H27F2N2+ — CID 123583715

IUPAC10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
SMILESCCC1(CC)CCc2cc(F)cc(F)c2[N+]2(C)c3ccccc3N(C)C12
InChIInChI=1S/C22H27F2N2/c1-5-22(6-2)12-11-15-13-16(23)14-17(24)20(15)26(4)19-10-8-7-9-18(19)25(3)21(22)26/h7-10,13-14,21H,5-6,11-12H2,1-4H3/q+1
InChIKeyFMPJXSCFQFJZAT-UHFFFAOYSA-N
MW357.47 g/mol
LogP5.76
Rot. Bonds2

About 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene

10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene (PubChem CID 123583715) has the molecular formula C22H27F2N2+ and a molecular weight of 357.47 g/mol. Its IUPAC name is 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene.

Molecular Properties

Compound Name10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
PubChem CID123583715
Molecular FormulaC22H27F2N2+
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
SMILESCCC1(CC)CCc2cc(F)cc(F)c2[N+]2(C)c3ccccc3N(C)C12
InChIInChI=1S/C22H27F2N2/c1-5-22(6-2)12-11-15-13-16(23)14-17(24)20(15)26(4)19-10-8-7-9-18(19)25(3)21(22)26/h7-10,13-14,21H,5-6,11-12H2,1-4H3/q+1
InChIKeyFMPJXSCFQFJZAT-UHFFFAOYSA-N
XLogP5.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.47
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene?
The IUPAC name of 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene (CID 123583715) is 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene.
What is the SMILES notation for 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene?
The canonical SMILES for 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene is CCC1(CC)CCc2cc(F)cc(F)c2[N+]2(C)c3ccccc3N(C)C12.
What is the InChIKey of 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene?
The InChIKey is FMPJXSCFQFJZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N2/c1-5-22(6-2)12-11-15-13-16(23)14-17(24)20(15)26(4)19-10-8-7-9-18(19)25(3)21(22)26/h7-10,13-14,21H,5-6,11-12H2,1-4H3/q+1.
What are the key properties of 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene?
10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene has a molecular weight of 357.47 g/mol, XLogP of 5.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-diethyl-3,5-difluoro-1,12-dimethyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene is sourced from PubChem (CID 123583715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).