2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene

C26H25F3NO2+ — CID 175623137

IUPAC2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene
SMILESCO/C(C)=C\C(C)OCC1c2cc(C(F)(F)F)ccc2-c2ccc3cccc4c3[n+]2C1C4
InChIInChI=1S/C26H25F3NO2/c1-15(31-3)11-16(2)32-14-22-21-13-19(26(27,28)29)8-9-20(21)23-10-7-17-5-4-6-18-12-24(22)30(23)25(17)18/h4-11,13,16,22,24H,12,14H2,1-3H3/q+1/b15-11-
InChIKeyQIWBKEGGKVIHLW-PTNGSMBKSA-N
MW440.49 g/mol
LogP5.96
Rot. Bonds5

About 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene

2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene (PubChem CID 175623137) has the molecular formula C26H25F3NO2+ and a molecular weight of 440.49 g/mol. Its IUPAC name is 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene.

Molecular Properties

Compound Name2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene
PubChem CID175623137
Molecular FormulaC26H25F3NO2+
Molecular Weight440.49 g/mol
Exact Mass440.18
IUPAC Name2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene
SMILESCO/C(C)=C\C(C)OCC1c2cc(C(F)(F)F)ccc2-c2ccc3cccc4c3[n+]2C1C4
InChIInChI=1S/C26H25F3NO2/c1-15(31-3)11-16(2)32-14-22-21-13-19(26(27,28)29)8-9-20(21)23-10-7-17-5-4-6-18-12-24(22)30(23)25(17)18/h4-11,13,16,22,24H,12,14H2,1-3H3/q+1/b15-11-
InChIKeyQIWBKEGGKVIHLW-PTNGSMBKSA-N
XLogP5.96
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.49
LogP ≤ 55.96
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 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene?
The IUPAC name of 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene (CID 175623137) is 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene.
What is the SMILES notation for 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene?
The canonical SMILES for 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene is CO/C(C)=C\C(C)OCC1c2cc(C(F)(F)F)ccc2-c2ccc3cccc4c3[n+]2C1C4.
What is the InChIKey of 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene?
The InChIKey is QIWBKEGGKVIHLW-PTNGSMBKSA-N. The full InChI is InChI=1S/C26H25F3NO2/c1-15(31-3)11-16(2)32-14-22-21-13-19(26(27,28)29)8-9-20(21)23-10-7-17-5-4-6-18-12-24(22)30(23)25(17)18/h4-11,13,16,22,24H,12,14H2,1-3H3/q+1/b15-11-.
What are the key properties of 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene?
2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene has a molecular weight of 440.49 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-4-methoxypent-3-en-2-yl]oxymethyl]-5-(trifluoromethyl)-18-azoniapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-3(8),4,6,9(18),10,12(17),13,15-octaene is sourced from PubChem (CID 175623137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).