2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide

C30H26F34N2O2 — CID 4049229

IUPAC2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide
SMILESO=C(NCCCCCCCCCCCCNC(=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)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/C30H26F34N2O2/c31-15(32,17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)61)13(67)65-11-9-7-5-3-1-2-4-6-8-10-12-66-14(68)16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(62,63)64/h1-12H2,(H,65,67)(H,66,68)
InChIKeyRYMJFSVRYUFPPM-UHFFFAOYSA-N
MW1092.48 g/mol
LogP13.14
Rot. Bonds27

About 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide (PubChem CID 4049229) has the molecular formula C30H26F34N2O2 and a molecular weight of 1092.48 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide
PubChem CID4049229
Molecular FormulaC30H26F34N2O2
Molecular Weight1092.48 g/mol
Exact Mass1092.15
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide
SMILESO=C(NCCCCCCCCCCCCNC(=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)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/C30H26F34N2O2/c31-15(32,17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)61)13(67)65-11-9-7-5-3-1-2-4-6-8-10-12-66-14(68)16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(62,63)64/h1-12H2,(H,65,67)(H,66,68)
InChIKeyRYMJFSVRYUFPPM-UHFFFAOYSA-N
XLogP13.14
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001092.48
LogP ≤ 513.14
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'}

Analyze 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide with MolForge

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Related Compounds

N-(3-aminopropyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
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N-Butyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 3735895
N-dimethyl ammonio propyl-perfluorooctane amide
CID 15579283
3-(Pentadecafluorooctanoylamino)propyltrimethylaminium
CID 15579285
N-[3-(Methylamino)propyl]perfluorooctanamide
CID 53722673
N-ethyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
CID 71325636
Palmitoylputrescine
CID 21580268
2,2,3,3,4,4,4-Heptafluoro-n-undecylbutanamide
CID 607665
n-Decyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 614791
n-Dodecyl-2,2,3,3,4,4,4-heptafluorobutanamide
CID 614894
N-Cyclohexyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanamide
CID 3658277
N,N'-bis(Perfluorobutanoyl)1,6-hexanediamine
CID 4396391

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide (CID 4049229) is 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide is O=C(NCCCCCCCCCCCCNC(=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)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 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide?
The InChIKey is RYMJFSVRYUFPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F34N2O2/c31-15(32,17(35,36)19(39,40)21(43,44)23(47,48)25(51,52)27(55,56)29(59,60)61)13(67)65-11-9-7-5-3-1-2-4-6-8-10-12-66-14(68)16(33,34)18(37,38)20(41,42)22(45,46)24(49,50)26(53,54)28(57,58)30(62,63)64/h1-12H2,(H,65,67)(H,66,68).
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide?
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide has a molecular weight of 1092.48 g/mol, XLogP of 13.14, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-[12-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoylamino)dodecyl]nonanamide is sourced from PubChem (CID 4049229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).