15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid

C28H43BF2N2O2 — CID 156588965

IUPAC15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid
SMILESCC1=CC(C)=[N+]2C1=C(CCCCCCCCCCCCCCC(=O)O)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C28H43BF2N2O2/c1-21-19-23(3)32-27(21)25(28-22(2)20-24(4)33(28)29(32,30)31)17-15-13-11-9-7-5-6-8-10-12-14-16-18-26(34)35/h19-20H,5-18H2,1-4H3,(H,34,35)
InChIKeyZYVVTRGXJPHJOE-UHFFFAOYSA-N
MW488.47 g/mol
LogP8.03
Rot. Bonds15

About 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid

15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid (PubChem CID 156588965) has the molecular formula C28H43BF2N2O2 and a molecular weight of 488.47 g/mol. Its IUPAC name is 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid.

Molecular Properties

Compound Name15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid
PubChem CID156588965
Molecular FormulaC28H43BF2N2O2
Molecular Weight488.47 g/mol
Exact Mass488.34
IUPAC Name15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid
SMILESCC1=CC(C)=[N+]2C1=C(CCCCCCCCCCCCCCC(=O)O)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C28H43BF2N2O2/c1-21-19-23(3)32-27(21)25(28-22(2)20-24(4)33(28)29(32,30)31)17-15-13-11-9-7-5-6-8-10-12-14-16-18-26(34)35/h19-20H,5-18H2,1-4H3,(H,34,35)
InChIKeyZYVVTRGXJPHJOE-UHFFFAOYSA-N
XLogP8.03
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid with MolForge

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Related Compounds

8-ethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 14766992
[(2S)-2-[(3S,8S,9S,10R,13S,14S,17R)-10,13-dimethyl-3-(oxan-2-yloxy)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl] 4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)butanoate
CID 11621848
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Frequently Asked Questions

What is the IUPAC name of 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid?
The IUPAC name of 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid (CID 156588965) is 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid.
What is the SMILES notation for 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid?
The canonical SMILES for 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid is CC1=CC(C)=[N+]2C1=C(CCCCCCCCCCCCCCC(=O)O)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid?
The InChIKey is ZYVVTRGXJPHJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43BF2N2O2/c1-21-19-23(3)32-27(21)25(28-22(2)20-24(4)33(28)29(32,30)31)17-15-13-11-9-7-5-6-8-10-12-14-16-18-26(34)35/h19-20H,5-18H2,1-4H3,(H,34,35).
What are the key properties of 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid?
15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid has a molecular weight of 488.47 g/mol, XLogP of 8.03, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid is sourced from PubChem (CID 156588965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).