8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene

C30H33F3NO2+ — CID 91595991

IUPAC8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene
SMILESCCC1(CC)C=C(COC(C)=CC(C)OC)[n+]2c(ccc3ccccc32)-c2c(C(F)(F)F)cccc21
InChIInChI=1S/C30H33F3NO2/c1-6-29(7-2)18-23(19-36-21(4)17-20(3)35-5)34-26-14-9-8-11-22(26)15-16-27(34)28-24(29)12-10-13-25(28)30(31,32)33/h8-18,20H,6-7,19H2,1-5H3/q+1
InChIKeyQOKFPLLPUVVHSM-UHFFFAOYSA-N
MW496.59 g/mol
LogP7.68
Rot. Bonds7

About 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene

8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene (PubChem CID 91595991) has the molecular formula C30H33F3NO2+ and a molecular weight of 496.59 g/mol. Its IUPAC name is 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene.

Molecular Properties

Compound Name8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene
PubChem CID91595991
Molecular FormulaC30H33F3NO2+
Molecular Weight496.59 g/mol
Exact Mass496.25
IUPAC Name8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene
SMILESCCC1(CC)C=C(COC(C)=CC(C)OC)[n+]2c(ccc3ccccc32)-c2c(C(F)(F)F)cccc21
InChIInChI=1S/C30H33F3NO2/c1-6-29(7-2)18-23(19-36-21(4)17-20(3)35-5)34-26-14-9-8-11-22(26)15-16-27(34)28-24(29)12-10-13-25(28)30(31,32)33/h8-18,20H,6-7,19H2,1-5H3/q+1
InChIKeyQOKFPLLPUVVHSM-UHFFFAOYSA-N
XLogP7.68
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.59
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene?
The IUPAC name of 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene (CID 91595991) is 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene.
What is the SMILES notation for 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene?
The canonical SMILES for 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene is CCC1(CC)C=C(COC(C)=CC(C)OC)[n+]2c(ccc3ccccc32)-c2c(C(F)(F)F)cccc21.
What is the InChIKey of 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene?
The InChIKey is QOKFPLLPUVVHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3NO2/c1-6-29(7-2)18-23(19-36-21(4)17-20(3)35-5)34-26-14-9-8-11-22(26)15-16-27(34)28-24(29)12-10-13-25(28)30(31,32)33/h8-18,20H,6-7,19H2,1-5H3/q+1.
What are the key properties of 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene?
8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene has a molecular weight of 496.59 g/mol, XLogP of 7.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-diethyl-10-(4-methoxypent-2-en-2-yloxymethyl)-3-(trifluoromethyl)-11-azoniatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,9,12,14,16,18-nonaene is sourced from PubChem (CID 91595991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).