1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen

C29H56F4NO+ — CID 159701893

IUPAC1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1(CC)CC(F)(F)C(F)(F)C1=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H8F4NO.CH4.22H2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4-2)25-27(29,30)28(31,32)26(33)34;;;;;;;;;;;;;;;;;;;;;;;/h1H,4,25H2,2H3;1H4;22*1H/q+1;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyYRSVCIPWGCBSMO-UHFFFAOYSA-N
MW510.76 g/mol
LogP7.31
Rot. Bonds1

About 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen

1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen (PubChem CID 159701893) has the molecular formula C29H56F4NO+ and a molecular weight of 510.76 g/mol. Its IUPAC name is 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen.

Molecular Properties

Compound Name1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen
PubChem CID159701893
Molecular FormulaC29H56F4NO+
Molecular Weight510.76 g/mol
Exact Mass510.43
IUPAC Name1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen
SMILESC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1(CC)CC(F)(F)C(F)(F)C1=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C28H8F4NO.CH4.22H2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4-2)25-27(29,30)28(31,32)26(33)34;;;;;;;;;;;;;;;;;;;;;;;/h1H,4,25H2,2H3;1H4;22*1H/q+1;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyYRSVCIPWGCBSMO-UHFFFAOYSA-N
XLogP7.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen?
The IUPAC name of 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen (CID 159701893) is 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen.
What is the SMILES notation for 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen?
The canonical SMILES for 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen is C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C[N+]1(CC)CC(F)(F)C(F)(F)C1=O.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen?
The InChIKey is YRSVCIPWGCBSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8F4NO.CH4.22H2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-33(4-2)25-27(29,30)28(31,32)26(33)34;;;;;;;;;;;;;;;;;;;;;;;/h1H,4,25H2,2H3;1H4;22*1H/q+1;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen?
1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen has a molecular weight of 510.76 g/mol, XLogP of 7.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosa-1,3,5,7,9,11,13,15,17,19,21-undecaynyl-1-ethyl-3,3,4,4-tetrafluoropyrrolidin-1-ium-2-one;methane;molecular hydrogen is sourced from PubChem (CID 159701893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).