carboxymethyl-dimethyl-[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

C20H16F25N2O3+ — CID 139594119

IUPACcarboxymethyl-dimethyl-[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
SMILESC[N+](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)CC(=O)O
InChIInChI=1S/C20H15F25N2O3/c1-47(2,6-7(48)49)5-3-4-46-8(50)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3-6H2,1-2H3,(H-,46,48,49,50)/p+1
InChIKeyABORRGDTJNGTLT-UHFFFAOYSA-O
MW807.31 g/mol
LogP7.20
Rot. Bonds17

About carboxymethyl-dimethyl-[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

carboxymethyl-dimethyl-[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 139594119) has the molecular formula C20H16F25N2O3+ and a molecular weight of 807.31 g/mol. Its IUPAC name is carboxymethyl-dimethyl-[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 Namecarboxymethyl-dimethyl-[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 CID139594119
Molecular FormulaC20H16F25N2O3+
Molecular Weight807.31 g/mol
Exact Mass807.08
IUPAC Namecarboxymethyl-dimethyl-[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
SMILESC[N+](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)CC(=O)O
InChIInChI=1S/C20H15F25N2O3/c1-47(2,6-7(48)49)5-3-4-46-8(50)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3-6H2,1-2H3,(H-,46,48,49,50)/p+1
InChIKeyABORRGDTJNGTLT-UHFFFAOYSA-O
XLogP7.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.31
LogP ≤ 57.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 carboxymethyl-dimethyl-[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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Related Compounds

N-Palmitoylglycine
CID 151008
Capryloyl Glycine
CID 84290
Lauramidopropylbetaine
CID 20280
N-Myristoylglycine
CID 72348
Pendecamaine
CID 72096
Stearamidopropyl Betaine
CID 80317
N-Stearoyl glycine
CID 95070
Myristamidopropyl Betaine
CID 3034644
N-Lauroylglycine
CID 346152
N-Undecanoylglycine
CID 454092
Behenamidopropyl Betaine
CID 21753393
Capramidopropyl betaine
CID 173217

Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dimethyl-[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 carboxymethyl-dimethyl-[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 139594119) is carboxymethyl-dimethyl-[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 carboxymethyl-dimethyl-[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 carboxymethyl-dimethyl-[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 C[N+](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)CC(=O)O.
What is the InChIKey of carboxymethyl-dimethyl-[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 ABORRGDTJNGTLT-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H15F25N2O3/c1-47(2,6-7(48)49)5-3-4-46-8(50)9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h3-6H2,1-2H3,(H-,46,48,49,50)/p+1.
What are the key properties of carboxymethyl-dimethyl-[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?
carboxymethyl-dimethyl-[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 807.31 g/mol, XLogP of 7.20, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dimethyl-[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 139594119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).