6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate

C32H50F3NO2 — CID 11387106

IUPAC6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate
SMILESCCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H50N.C2HF3O2/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2;3-2(4,5)1(6)7/h19-20,22-23H,5-18,21,24-25H2,1-4H3;(H,6,7)/q+1;/p-1/b22-19-,23-20-;
InChIKeyIMNADGBFDKRXGY-HDZLQULISA-M
MW537.75 g/mol
LogP8.36
Rot. Bonds16

About 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate

6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate (PubChem CID 11387106) has the molecular formula C32H50F3NO2 and a molecular weight of 537.75 g/mol. Its IUPAC name is 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate
PubChem CID11387106
Molecular FormulaC32H50F3NO2
Molecular Weight537.75 g/mol
Exact Mass537.38
IUPAC Name6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate
SMILESCCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCC2.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H50N.C2HF3O2/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2;3-2(4,5)1(6)7/h19-20,22-23H,5-18,21,24-25H2,1-4H3;(H,6,7)/q+1;/p-1/b22-19-,23-20-;
InChIKeyIMNADGBFDKRXGY-HDZLQULISA-M
XLogP8.36
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.75
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate?
The IUPAC name of 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate (CID 11387106) is 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate is CCCCCCCC/C=C\c1c(C)c(/C=C\CCCCCCCC)c2[n+](c1C)CCC2.O=C([O-])C(F)(F)F.
What is the InChIKey of 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate?
The InChIKey is IMNADGBFDKRXGY-HDZLQULISA-M. The full InChI is InChI=1S/C30H50N.C2HF3O2/c1-5-7-9-11-13-15-17-19-22-28-26(3)29(30-24-21-25-31(30)27(28)4)23-20-18-16-14-12-10-8-6-2;3-2(4,5)1(6)7/h19-20,22-23H,5-18,21,24-25H2,1-4H3;(H,6,7)/q+1;/p-1/b22-19-,23-20-;.
What are the key properties of 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate?
6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate has a molecular weight of 537.75 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis[(Z)-dec-1-enyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11387106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).