10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene

C28H37FN+ — CID 123254470

IUPAC10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene
SMILESC=C1C=CC=CCC2=[N+](C=C1)C(CC)(CC)CCc1cc(F)c(CCCCC)cc12
InChIInChI=1S/C28H37FN/c1-5-8-10-14-24-20-25-23(21-26(24)29)16-18-28(6-2,7-3)30-19-17-22(4)13-11-9-12-15-27(25)30/h9,11-13,17,19-21H,4-8,10,14-16,18H2,1-3H3/q+1
InChIKeyLEMMZAMYUKHRQO-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.45
Rot. Bonds6

About 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene

10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene (PubChem CID 123254470) has the molecular formula C28H37FN+ and a molecular weight of 406.61 g/mol. Its IUPAC name is 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene.

Molecular Properties

Compound Name10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene
PubChem CID123254470
Molecular FormulaC28H37FN+
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene
SMILESC=C1C=CC=CCC2=[N+](C=C1)C(CC)(CC)CCc1cc(F)c(CCCCC)cc12
InChIInChI=1S/C28H37FN/c1-5-8-10-14-24-20-25-23(21-26(24)29)16-18-28(6-2,7-3)30-19-17-22(4)13-11-9-12-15-27(25)30/h9,11-13,17,19-21H,4-8,10,14-16,18H2,1-3H3/q+1
InChIKeyLEMMZAMYUKHRQO-UHFFFAOYSA-N
XLogP7.45
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene?
The IUPAC name of 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene (CID 123254470) is 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene.
What is the SMILES notation for 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene?
The canonical SMILES for 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene is C=C1C=CC=CCC2=[N+](C=C1)C(CC)(CC)CCc1cc(F)c(CCCCC)cc12.
What is the InChIKey of 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene?
The InChIKey is LEMMZAMYUKHRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN/c1-5-8-10-14-24-20-25-23(21-26(24)29)16-18-28(6-2,7-3)30-19-17-22(4)13-11-9-12-15-27(25)30/h9,11-13,17,19-21H,4-8,10,14-16,18H2,1-3H3/q+1.
What are the key properties of 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene?
10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene has a molecular weight of 406.61 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-diethyl-5-fluoro-14-methylidene-4-pentyl-11-azoniatricyclo[9.8.0.02,7]nonadeca-1(11),2,4,6,12,15,17-heptaene is sourced from PubChem (CID 123254470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).