dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride

C15H16ClF15N2O — CID 88666803

IUPACdimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-]
InChIInChI=1S/C15H15F15N2O.ClH/c1-4-6-32(2,3)7-5-31-8(33)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30;/h4H,1,5-7H2,2-3H3;1H
InChIKeyFWOAGAVVCRYWHV-UHFFFAOYSA-N
MW560.73 g/mol
LogP1.74
Rot. Bonds11

About dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride

dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride (PubChem CID 88666803) has the molecular formula C15H16ClF15N2O and a molecular weight of 560.73 g/mol. Its IUPAC name is dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride.

Molecular Properties

Compound Namedimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride
PubChem CID88666803
Molecular FormulaC15H16ClF15N2O
Molecular Weight560.73 g/mol
Exact Mass560.07
IUPAC Namedimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride
SMILESC=CC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-]
InChIInChI=1S/C15H15F15N2O.ClH/c1-4-6-32(2,3)7-5-31-8(33)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30;/h4H,1,5-7H2,2-3H3;1H
InChIKeyFWOAGAVVCRYWHV-UHFFFAOYSA-N
XLogP1.74
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.73
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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 dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride?
The IUPAC name of dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride (CID 88666803) is dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride.
What is the SMILES notation for dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride?
The canonical SMILES for dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride is C=CC[N+](C)(C)CCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.[Cl-].
What is the InChIKey of dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride?
The InChIKey is FWOAGAVVCRYWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F15N2O.ClH/c1-4-6-32(2,3)7-5-31-8(33)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30;/h4H,1,5-7H2,2-3H3;1H.
What are the key properties of dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride?
dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride has a molecular weight of 560.73 g/mol, XLogP of 1.74, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)ethyl]-prop-2-enylazanium chloride is sourced from PubChem (CID 88666803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).