8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene

C22H28FN3+2 — CID 123449357

IUPAC8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene
SMILESCCC1(C)c2cc(F)ccc2[N+]23C[N+](C)(c4cccnc42)C3C1(C)CC
InChIInChI=1S/C22H28FN3/c1-6-21(3)16-13-15(23)10-11-17(16)26-14-25(5,20(26)22(21,4)7-2)18-9-8-12-24-19(18)26/h8-13,20H,6-7,14H2,1-5H3/q+2
InChIKeyGKSVDMFMXFXZQZ-UHFFFAOYSA-N
MW353.49 g/mol
LogP5.21
Rot. Bonds2

About 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene

8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene (PubChem CID 123449357) has the molecular formula C22H28FN3+2 and a molecular weight of 353.49 g/mol. Its IUPAC name is 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene.

Molecular Properties

Compound Name8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene
PubChem CID123449357
Molecular FormulaC22H28FN3+2
Molecular Weight353.49 g/mol
Exact Mass353.23
IUPAC Name8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene
SMILESCCC1(C)c2cc(F)ccc2[N+]23C[N+](C)(c4cccnc42)C3C1(C)CC
InChIInChI=1S/C22H28FN3/c1-6-21(3)16-13-15(23)10-11-17(16)26-14-25(5,20(26)22(21,4)7-2)18-9-8-12-24-19(18)26/h8-13,20H,6-7,14H2,1-5H3/q+2
InChIKeyGKSVDMFMXFXZQZ-UHFFFAOYSA-N
XLogP5.21
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene?
The IUPAC name of 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene (CID 123449357) is 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene.
What is the SMILES notation for 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene?
The canonical SMILES for 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene is CCC1(C)c2cc(F)ccc2[N+]23C[N+](C)(c4cccnc42)C3C1(C)CC.
What is the InChIKey of 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene?
The InChIKey is GKSVDMFMXFXZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3/c1-6-21(3)16-13-15(23)10-11-17(16)26-14-25(5,20(26)22(21,4)7-2)18-9-8-12-24-19(18)26/h8-13,20H,6-7,14H2,1-5H3/q+2.
What are the key properties of 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene?
8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene has a molecular weight of 353.49 g/mol, XLogP of 5.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diethyl-5-fluoro-8,9,11-trimethyl-16-aza-1,11-diazoniapentacyclo[9.6.1.01,10.02,7.012,17]octadeca-2(7),3,5,12(17),13,15-hexaene is sourced from PubChem (CID 123449357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).