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

C23H29F2N2+ — CID 123249151

IUPAC10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
SMILESCCN1c2ccccc2[N+]2(C)c3c(F)cc(F)cc3CCC(CC)(CC)C12
InChIInChI=1S/C23H29F2N2/c1-5-23(6-2)13-12-16-14-17(24)15-18(25)21(16)27(4)20-11-9-8-10-19(20)26(7-3)22(23)27/h8-11,14-15,22H,5-7,12-13H2,1-4H3/q+1
InChIKeyBNGRTPWNZJFJCO-UHFFFAOYSA-N
MW371.50 g/mol
LogP6.15
Rot. Bonds3

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

10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene (PubChem CID 123249151) has the molecular formula C23H29F2N2+ and a molecular weight of 371.50 g/mol. Its IUPAC name is 10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene.

Molecular Properties

Compound Name10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
PubChem CID123249151
Molecular FormulaC23H29F2N2+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
SMILESCCN1c2ccccc2[N+]2(C)c3c(F)cc(F)cc3CCC(CC)(CC)C12
InChIInChI=1S/C23H29F2N2/c1-5-23(6-2)13-12-16-14-17(24)15-18(25)21(16)27(4)20-11-9-8-10-19(20)26(7-3)22(23)27/h8-11,14-15,22H,5-7,12-13H2,1-4H3/q+1
InChIKeyBNGRTPWNZJFJCO-UHFFFAOYSA-N
XLogP6.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,10,12-triethyl-3,5-difluoro-1-methyl-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 10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene?
The IUPAC name of 10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene (CID 123249151) is 10,10,12-triethyl-3,5-difluoro-1-methyl-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 10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene?
The canonical SMILES for 10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene is CCN1c2ccccc2[N+]2(C)c3c(F)cc(F)cc3CCC(CC)(CC)C12.
What is the InChIKey of 10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene?
The InChIKey is BNGRTPWNZJFJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2N2/c1-5-23(6-2)13-12-16-14-17(24)15-18(25)21(16)27(4)20-11-9-8-10-19(20)26(7-3)22(23)27/h8-11,14-15,22H,5-7,12-13H2,1-4H3/q+1.
What are the key properties of 10,10,12-triethyl-3,5-difluoro-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene?
10,10,12-triethyl-3,5-difluoro-1-methyl-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 371.50 g/mol, XLogP of 6.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,12-triethyl-3,5-difluoro-1-methyl-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 123249151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).