6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate

C19H22F17NO2 — CID 3073042

IUPAC6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate
SMILESC[N+](C)(CCCCCC(=O)[O-])CCCC(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/C19H22F17NO2/c1-37(2,9-5-3-4-7-11(38)39)10-6-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h3-10H2,1-2H3
InChIKeyNCHHIFOOABLJFB-UHFFFAOYSA-N
MW619.36 g/mol
LogP6.16
Rot. Bonds16

About 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate

6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate (PubChem CID 3073042) has the molecular formula C19H22F17NO2 and a molecular weight of 619.36 g/mol. Its IUPAC name is 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate.

Molecular Properties

Compound Name6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate
PubChem CID3073042
Molecular FormulaC19H22F17NO2
Molecular Weight619.36 g/mol
Exact Mass619.14
IUPAC Name6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate
SMILESC[N+](C)(CCCCCC(=O)[O-])CCCC(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/C19H22F17NO2/c1-37(2,9-5-3-4-7-11(38)39)10-6-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h3-10H2,1-2H3
InChIKeyNCHHIFOOABLJFB-UHFFFAOYSA-N
XLogP6.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.36
LogP ≤ 56.16
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate?
The IUPAC name of 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate (CID 3073042) is 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate.
What is the SMILES notation for 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate?
The canonical SMILES for 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate is C[N+](C)(CCCCCC(=O)[O-])CCCC(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 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate?
The InChIKey is NCHHIFOOABLJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F17NO2/c1-37(2,9-5-3-4-7-11(38)39)10-6-8-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h3-10H2,1-2H3.
What are the key properties of 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate?
6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate has a molecular weight of 619.36 g/mol, XLogP of 6.16, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl(dimethyl)azaniumyl]hexanoate is sourced from PubChem (CID 3073042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).