1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione

C50H80F12N6O11S4 — CID 164806162

IUPAC1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCSCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn2c(=O)n(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCO)c2=O)c(=O)n1CCCSCCCCCCO
InChIInChI=1S/C50H80F12N6O11S4/c51-45(52,37-67-41(75)63(21-17-33-80-29-13-5-1-9-25-69)39(73)64(42(67)76)22-18-34-81-30-14-6-2-10-26-70)47(55,56)48(57,58)50(61,62)79-49(59,60)46(53,54)38-68-43(77)65(23-19-35-82-31-15-7-3-11-27-71)40(74)66(44(68)78)24-20-36-83-32-16-8-4-12-28-72/h69-72H,1-38H2
InChIKeyUCYMEHZKKQVOKW-UHFFFAOYSA-N
MW1297.46 g/mol
LogP7.80
Rot. Bonds50

About 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione

1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 164806162) has the molecular formula C50H80F12N6O11S4 and a molecular weight of 1297.46 g/mol. Its IUPAC name is 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID164806162
Molecular FormulaC50H80F12N6O11S4
Molecular Weight1297.46 g/mol
Exact Mass1296.46
IUPAC Name1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=c1n(CCCSCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn2c(=O)n(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCO)c2=O)c(=O)n1CCCSCCCCCCO
InChIInChI=1S/C50H80F12N6O11S4/c51-45(52,37-67-41(75)63(21-17-33-80-29-13-5-1-9-25-69)39(73)64(42(67)76)22-18-34-81-30-14-6-2-10-26-70)47(55,56)48(57,58)50(61,62)79-49(59,60)46(53,54)38-68-43(77)65(23-19-35-82-31-15-7-3-11-27-71)40(74)66(44(68)78)24-20-36-83-32-16-8-4-12-28-72/h69-72H,1-38H2
InChIKeyUCYMEHZKKQVOKW-UHFFFAOYSA-N
XLogP7.80
TPSA222.15 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds50
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.46
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione (CID 164806162) is 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is O=c1n(CCCSCCCCCCO)c(=O)n(CC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)Cn2c(=O)n(CCCSCCCCCCO)c(=O)n(CCCSCCCCCCO)c2=O)c(=O)n1CCCSCCCCCCO.
What is the InChIKey of 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is UCYMEHZKKQVOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H80F12N6O11S4/c51-45(52,37-67-41(75)63(21-17-33-80-29-13-5-1-9-25-69)39(73)64(42(67)76)22-18-34-81-30-14-6-2-10-26-70)47(55,56)48(57,58)50(61,62)79-49(59,60)46(53,54)38-68-43(77)65(23-19-35-82-31-15-7-3-11-27-71)40(74)66(44(68)78)24-20-36-83-32-16-8-4-12-28-72/h69-72H,1-38H2.
What are the key properties of 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione?
1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1297.46 g/mol, XLogP of 7.80, 50 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-[3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1,1,2,2-tetrafluoropropoxy]-2,2,3,3,4,4,5,5-octafluoropentyl]-3,5-bis[3-(6-hydroxyhexylsulfanyl)propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 164806162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).