dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium

C23H22F25N2O3+ — CID 139596929

IUPACdimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]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)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H21F25N2O3/c1-9(2)53-10(51)8-50(3,4)7-5-6-49-11(52)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h9H,5-8H2,1-4H3/p+1
InChIKeyRKYVKYKFHBDWJZ-UHFFFAOYSA-O
MW849.39 g/mol
LogP8.07
Rot. Bonds18

About dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium

dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium (PubChem CID 139596929) has the molecular formula C23H22F25N2O3+ and a molecular weight of 849.39 g/mol. Its IUPAC name is dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium.

Molecular Properties

Compound Namedimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium
PubChem CID139596929
Molecular FormulaC23H22F25N2O3+
Molecular Weight849.39 g/mol
Exact Mass849.12
IUPAC Namedimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]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)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H21F25N2O3/c1-9(2)53-10(51)8-50(3,4)7-5-6-49-11(52)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h9H,5-8H2,1-4H3/p+1
InChIKeyRKYVKYKFHBDWJZ-UHFFFAOYSA-O
XLogP8.07
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.39
LogP ≤ 58.07
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 dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium?
The IUPAC name of dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium (CID 139596929) is dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium.
What is the SMILES notation for dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium?
The canonical SMILES for dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]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)C(F)(F)C(F)(F)F.
What is the InChIKey of dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium?
The InChIKey is RKYVKYKFHBDWJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H21F25N2O3/c1-9(2)53-10(51)8-50(3,4)7-5-6-49-11(52)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)18(36,37)19(38,39)20(40,41)21(42,43)22(44,45)23(46,47)48/h9H,5-8H2,1-4H3/p+1.
What are the key properties of dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium?
dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium has a molecular weight of 849.39 g/mol, XLogP of 8.07, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-oxo-2-propan-2-yloxyethyl)-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoylamino)propyl]azanium is sourced from PubChem (CID 139596929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).