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

C27H37F2N2+ — CID 123820592

IUPAC10,10-diethyl-3,5-difluoro-12-hexyl-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
SMILESCCCCCCN1c2ccccc2[N+]2(C)c3c(F)cc(F)cc3CCC(CC)(CC)C12
InChIInChI=1S/C27H37F2N2/c1-5-8-9-12-17-30-23-13-10-11-14-24(23)31(4)25-20(18-21(28)19-22(25)29)15-16-27(6-2,7-3)26(30)31/h10-11,13-14,18-19,26H,5-9,12,15-17H2,1-4H3/q+1
InChIKeyOUCPZXVSUHIUQD-UHFFFAOYSA-N
MW427.60 g/mol
LogP7.71
Rot. Bonds7

About 10,10-diethyl-3,5-difluoro-12-hexyl-1-methyl-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-12-hexyl-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene (PubChem CID 123820592) has the molecular formula C27H37F2N2+ and a molecular weight of 427.60 g/mol. Its IUPAC name is 10,10-diethyl-3,5-difluoro-12-hexyl-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-diethyl-3,5-difluoro-12-hexyl-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
PubChem CID123820592
Molecular FormulaC27H37F2N2+
Molecular Weight427.60 g/mol
Exact Mass427.29
IUPAC Name10,10-diethyl-3,5-difluoro-12-hexyl-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene
SMILESCCCCCCN1c2ccccc2[N+]2(C)c3c(F)cc(F)cc3CCC(CC)(CC)C12
InChIInChI=1S/C27H37F2N2/c1-5-8-9-12-17-30-23-13-10-11-14-24(23)31(4)25-20(18-21(28)19-22(25)29)15-16-27(6-2,7-3)26(30)31/h10-11,13-14,18-19,26H,5-9,12,15-17H2,1-4H3/q+1
InChIKeyOUCPZXVSUHIUQD-UHFFFAOYSA-N
XLogP7.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.60
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10,10-diethyl-3,5-difluoro-12-hexyl-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-diethyl-3,5-difluoro-12-hexyl-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-diethyl-3,5-difluoro-12-hexyl-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene (CID 123820592) is 10,10-diethyl-3,5-difluoro-12-hexyl-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-diethyl-3,5-difluoro-12-hexyl-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-diethyl-3,5-difluoro-12-hexyl-1-methyl-12-aza-1-azoniatetracyclo[9.7.0.02,7.013,18]octadeca-2(7),3,5,13,15,17-hexaene is CCCCCCN1c2ccccc2[N+]2(C)c3c(F)cc(F)cc3CCC(CC)(CC)C12.
What is the InChIKey of 10,10-diethyl-3,5-difluoro-12-hexyl-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 OUCPZXVSUHIUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F2N2/c1-5-8-9-12-17-30-23-13-10-11-14-24(23)31(4)25-20(18-21(28)19-22(25)29)15-16-27(6-2,7-3)26(30)31/h10-11,13-14,18-19,26H,5-9,12,15-17H2,1-4H3/q+1.
What are the key properties of 10,10-diethyl-3,5-difluoro-12-hexyl-1-methyl-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-12-hexyl-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 427.60 g/mol, XLogP of 7.71, 7 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-12-hexyl-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 123820592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).