3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium

C21H22F21N2O3+ — CID 139598046

IUPAC3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium
SMILESCC(C)OC(=O)C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21F21N2O3/c1-9(2)47-10(45)8-44(3,4)7-5-6-43-11(46)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h9H,5-8H2,1-4H3/p+1
InChIKeyYMPFZDCUDSKEGU-UHFFFAOYSA-O
MW749.38 g/mol
LogP6.80
Rot. Bonds16

About 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium

3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium (PubChem CID 139598046) has the molecular formula C21H22F21N2O3+ and a molecular weight of 749.38 g/mol. Its IUPAC name is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium.

Molecular Properties

Compound Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium
PubChem CID139598046
Molecular FormulaC21H22F21N2O3+
Molecular Weight749.38 g/mol
Exact Mass749.13
IUPAC Name3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium
SMILESCC(C)OC(=O)C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H21F21N2O3/c1-9(2)47-10(45)8-44(3,4)7-5-6-43-11(46)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h9H,5-8H2,1-4H3/p+1
InChIKeyYMPFZDCUDSKEGU-UHFFFAOYSA-O
XLogP6.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.38
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium with MolForge

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Related Compounds

(Dimethyl(3-((perfluorooctanoyl)amino)propyl)ammonio)acetate
CID 138394404
Perfluorodecane amide betaine
CID 14496535
N-betaine propyl perfluorodecane amide
CID 14496536
N-betaine propyl perfluorooctane amide
CID 132934605
Perfluoroheptane amide betaine
CID 138394438
Perfluorononane amide betaine
CID 138394440
N-betaine propyl perfluorononane amide
CID 138394441
Perfluoroundecane amide betaine
CID 138394442
N-betaine propyl perfluoroundecane amide
CID 138394443
Perfluorododecane amide betaine
CID 138394444
N-betaine propyl perfluorododecane amide
CID 138394445
N-betaine propyl perfluorotridecane amide
CID 139594119

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium?
The IUPAC name of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium (CID 139598046) is 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium.
What is the SMILES notation for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium?
The canonical SMILES for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium is CC(C)OC(=O)C[N+](C)(C)CCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium?
The InChIKey is YMPFZDCUDSKEGU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21F21N2O3/c1-9(2)47-10(45)8-44(3,4)7-5-6-43-11(46)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)20(38,39)21(40,41)42/h9H,5-8H2,1-4H3/p+1.
What are the key properties of 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium?
3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium has a molecular weight of 749.38 g/mol, XLogP of 6.80, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-henicosafluoroundecanoylamino)propyl-dimethyl-(2-oxo-2-propan-2-yloxyethyl)azanium is sourced from PubChem (CID 139598046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).