trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium

C20H16F29N2+ — CID 163324364

IUPACtrimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium
SMILESC[N+](C)(C)CCNCC(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)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F29N2/c1-51(2,3)5-4-50-6-7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)49/h50H,4-6H2,1-3H3/q+1
InChIKeyVYIOZPLBTGUCLK-UHFFFAOYSA-N
MW835.30 g/mol
LogP9.10
Rot. Bonds17

About trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium

trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium (PubChem CID 163324364) has the molecular formula C20H16F29N2+ and a molecular weight of 835.30 g/mol. Its IUPAC name is trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium
PubChem CID163324364
Molecular FormulaC20H16F29N2+
Molecular Weight835.30 g/mol
Exact Mass835.08
IUPAC Nametrimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium
SMILESC[N+](C)(C)CCNCC(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)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F29N2/c1-51(2,3)5-4-50-6-7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)49/h50H,4-6H2,1-3H3/q+1
InChIKeyVYIOZPLBTGUCLK-UHFFFAOYSA-N
XLogP9.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.30
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium?
The IUPAC name of trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium (CID 163324364) is trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium is C[N+](C)(C)CCNCC(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)C(F)(F)C(F)(F)F.
What is the InChIKey of trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium?
The InChIKey is VYIOZPLBTGUCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F29N2/c1-51(2,3)5-4-50-6-7(21,22)8(23,24)9(25,26)10(27,28)11(29,30)12(31,32)13(33,34)14(35,36)15(37,38)16(39,40)17(41,42)18(43,44)19(45,46)20(47,48)49/h50H,4-6H2,1-3H3/q+1.
What are the key properties of trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium?
trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium has a molecular weight of 835.30 g/mol, XLogP of 9.10, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,15-nonacosafluoropentadecylamino)ethyl]azanium is sourced from PubChem (CID 163324364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).