1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate

C29H57F3N2O3S — CID 22311736

IUPAC1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate
SMILESCCCCCCCCn1cccc1.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H36N.C12H21N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-6-7-10-13-11-8-9-12-13;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;8-9,11-12H,2-7,10H2,1H3;(H,5,6,7)/q+1;;/p-1
InChIKeyOSNXLBCVWDPITO-UHFFFAOYSA-M
MW570.85 g/mol
LogP8.90
Rot. Bonds19

About 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate

1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate (PubChem CID 22311736) has the molecular formula C29H57F3N2O3S and a molecular weight of 570.85 g/mol. Its IUPAC name is 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate
PubChem CID22311736
Molecular FormulaC29H57F3N2O3S
Molecular Weight570.85 g/mol
Exact Mass570.40
IUPAC Name1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate
SMILESCCCCCCCCn1cccc1.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H36N.C12H21N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-6-7-10-13-11-8-9-12-13;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;8-9,11-12H,2-7,10H2,1H3;(H,5,6,7)/q+1;;/p-1
InChIKeyOSNXLBCVWDPITO-UHFFFAOYSA-M
XLogP8.90
TPSA62.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.85
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-heptadecylpyrrole
CID 23344128
1-docosylpyrrole
CID 23344131
tetrabutylazanium;trifluoromethanesulfonimidate
CID 170352651
1-pentylpyrrole;propane
CID 174972146
butyl(trihexadecyl)azanium;hydrogen sulfate
CID 140570198
hydrogen sulfate;tetrabutylazanium
CID 520578
diethyl(dioctadecyl)azanium;1,1,2,2,2-pentafluoroethanesulfonate
CID 19898468
4-(3-hexylimidazol-3-ium-1-yl)butane-1-sulfonic acid;trifluoromethanesulfonate
CID 11339599
1-methyl-3-[[(3R)-oxolan-3-yl]methyl]imidazol-1-ium;tetrabutylazanium;bis(trifluoromethanesulfonate)
CID 139194928
ethyl-hexyl-dimethylazanium;bis(trifluoromethanesulfonate);yttrium
CID 159239563
1,3-dibutylimidazol-1-ium;trifluoromethanesulfonate
CID 139468131
iridium;methyl-pentyl-dipropylazanium;bis(trifluoromethanesulfonate)
CID 160744281

Frequently Asked Questions

What is the IUPAC name of 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate?
The IUPAC name of 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate (CID 22311736) is 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate.
What is the SMILES notation for 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate?
The canonical SMILES for 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate is CCCCCCCCn1cccc1.CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate?
The InChIKey is OSNXLBCVWDPITO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C12H21N.CHF3O3S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-2-3-4-5-6-7-10-13-11-8-9-12-13;2-1(3,4)8(5,6)7/h5-16H2,1-4H3;8-9,11-12H,2-7,10H2,1H3;(H,5,6,7)/q+1;;/p-1.
What are the key properties of 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate?
1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate has a molecular weight of 570.85 g/mol, XLogP of 8.90, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octylpyrrole;tetrabutylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 22311736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).