4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene

C26H37FN+ — CID 123730805

IUPAC4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESCCCCc1ccc2c(c1)-c1cccc([n+]1CCC)C(CC)(CF)C2(C)CC
InChIInChI=1S/C26H37FN/c1-6-10-12-20-15-16-22-21(18-20)23-13-11-14-24(28(23)17-7-2)26(9-4,19-27)25(22,5)8-3/h11,13-16,18H,6-10,12,17,19H2,1-5H3/q+1
InChIKeyVPAFLESRGJMVAW-UHFFFAOYSA-N
MW382.59 g/mol
LogP6.69
Rot. Bonds8

About 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene

4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene (PubChem CID 123730805) has the molecular formula C26H37FN+ and a molecular weight of 382.59 g/mol. Its IUPAC name is 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
PubChem CID123730805
Molecular FormulaC26H37FN+
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene
SMILESCCCCc1ccc2c(c1)-c1cccc([n+]1CCC)C(CC)(CF)C2(C)CC
InChIInChI=1S/C26H37FN/c1-6-10-12-20-15-16-22-21(18-20)23-13-11-14-24(28(23)17-7-2)26(9-4,19-27)25(22,5)8-3/h11,13-16,18H,6-10,12,17,19H2,1-5H3/q+1
InChIKeyVPAFLESRGJMVAW-UHFFFAOYSA-N
XLogP6.69
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene (CID 123730805) is 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene is CCCCc1ccc2c(c1)-c1cccc([n+]1CCC)C(CC)(CF)C2(C)CC.
What is the InChIKey of 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
The InChIKey is VPAFLESRGJMVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FN/c1-6-10-12-20-15-16-22-21(18-20)23-13-11-14-24(28(23)17-7-2)26(9-4,19-27)25(22,5)8-3/h11,13-16,18H,6-10,12,17,19H2,1-5H3/q+1.
What are the key properties of 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene?
4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene has a molecular weight of 382.59 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-8,9-diethyl-9-(fluoromethyl)-8-methyl-14-propyl-14-azoniatricyclo[8.3.1.02,7]tetradeca-1(14),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 123730805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).