2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate

C17H15F19N2O3 — CID 14496535

IUPAC2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate
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)F)CC(=O)[O-]
InChIInChI=1S/C17H15F19N2O3/c1-38(2,6-7(39)40)5-3-4-37-8(41)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)36/h3-6H2,1-2H3,(H-,37,39,40,41)
InChIKeySIPZTYNQWUTWPT-UHFFFAOYSA-N
MW656.28 g/mol
LogP3.96
Rot. Bonds14

About 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate

2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate (PubChem CID 14496535) has the molecular formula C17H15F19N2O3 and a molecular weight of 656.28 g/mol. Its IUPAC name is 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate.

Molecular Properties

Compound Name2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate
PubChem CID14496535
Molecular FormulaC17H15F19N2O3
Molecular Weight656.28 g/mol
Exact Mass656.08
IUPAC Name2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate
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)F)CC(=O)[O-]
InChIInChI=1S/C17H15F19N2O3/c1-38(2,6-7(39)40)5-3-4-37-8(41)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)36/h3-6H2,1-2H3,(H-,37,39,40,41)
InChIKeySIPZTYNQWUTWPT-UHFFFAOYSA-N
XLogP3.96
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.28
LogP ≤ 53.96
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate?
The IUPAC name of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate (CID 14496535) is 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate.
What is the SMILES notation for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate?
The canonical SMILES for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate 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)F)CC(=O)[O-].
What is the InChIKey of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate?
The InChIKey is SIPZTYNQWUTWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F19N2O3/c1-38(2,6-7(39)40)5-3-4-37-8(41)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)17(34,35)36/h3-6H2,1-2H3,(H-,37,39,40,41).
What are the key properties of 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate?
2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate has a molecular weight of 656.28 g/mol, XLogP of 3.96, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoylamino)propyl]azaniumyl]acetate is sourced from PubChem (CID 14496535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).