2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol

C43H73F3N6O11 — CID 167118824

IUPAC2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol
SMILESC=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCN2CCN(CCCC(CO)(CO)CCCNC)CC2)nn1)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C43H73F3N6O11/c1-37(63-42-40(45)31-38(44)32-41(42)46)5-16-55-19-22-58-25-26-60-24-21-57-18-15-52-33-39(48-49-52)34-62-30-29-61-28-27-59-23-20-56-17-14-51-12-10-50(11-13-51)9-4-7-43(35-53,36-54)6-3-8-47-2/h31-33,47,53-54H,1,3-30,34-36H2,2H3
InChIKeyYRUYUJRDCNHYPE-UHFFFAOYSA-N
MW907.08 g/mol
LogP2.68
Rot. Bonds41

About 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol

2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol (PubChem CID 167118824) has the molecular formula C43H73F3N6O11 and a molecular weight of 907.08 g/mol. Its IUPAC name is 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol.

Molecular Properties

Compound Name2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol
PubChem CID167118824
Molecular FormulaC43H73F3N6O11
Molecular Weight907.08 g/mol
Exact Mass906.53
IUPAC Name2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol
SMILESC=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCN2CCN(CCCC(CO)(CO)CCCNC)CC2)nn1)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C43H73F3N6O11/c1-37(63-42-40(45)31-38(44)32-41(42)46)5-16-55-19-22-58-25-26-60-24-21-57-18-15-52-33-39(48-49-52)34-62-30-29-61-28-27-59-23-20-56-17-14-51-12-10-50(11-13-51)9-4-7-43(35-53,36-54)6-3-8-47-2/h31-33,47,53-54H,1,3-30,34-36H2,2H3
InChIKeyYRUYUJRDCNHYPE-UHFFFAOYSA-N
XLogP2.68
TPSA172.75 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.08
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol?
The IUPAC name of 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol (CID 167118824) is 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol.
What is the SMILES notation for 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol?
The canonical SMILES for 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol is C=C(CCOCCOCCOCCOCCn1cc(COCCOCCOCCOCCN2CCN(CCCC(CO)(CO)CCCNC)CC2)nn1)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol?
The InChIKey is YRUYUJRDCNHYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H73F3N6O11/c1-37(63-42-40(45)31-38(44)32-41(42)46)5-16-55-19-22-58-25-26-60-24-21-57-18-15-52-33-39(48-49-52)34-62-30-29-61-28-27-59-23-20-56-17-14-51-12-10-50(11-13-51)9-4-7-43(35-53,36-54)6-3-8-47-2/h31-33,47,53-54H,1,3-30,34-36H2,2H3.
What are the key properties of 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol?
2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol has a molecular weight of 907.08 g/mol, XLogP of 2.68, 41 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propyl]-2-[3-[4-[2-[2-[2-[2-[[1-[2-[2-[2-[2-[3-(2,4,6-trifluorophenoxy)but-3-enoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]piperazin-1-yl]propyl]propane-1,3-diol is sourced from PubChem (CID 167118824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).