N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine

C37H58F3NO10 — CID 91555165

IUPACN-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(C)CCO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C37H58F3NO10/c1-21-9-11-27-23(3)33(7,46-29-34(27)25(21)13-15-31(5,44-29)48-50-34)42-19-17-41(8)18-20-43-36(37(38,39)40)24(4)28-12-10-22(2)26-14-16-32(6)45-30(47-36)35(26,28)51-49-32/h21-30H,9-20H2,1-8H3/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-/m1/s1
InChIKeyOPRYLMQCRCLDBX-RLKOFHCHSA-N
MW733.86 g/mol
LogP6.69
Rot. Bonds8

About N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine

N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine (PubChem CID 91555165) has the molecular formula C37H58F3NO10 and a molecular weight of 733.86 g/mol. Its IUPAC name is N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine
PubChem CID91555165
Molecular FormulaC37H58F3NO10
Molecular Weight733.86 g/mol
Exact Mass733.40
IUPAC NameN-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine
SMILESC[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(C)CCO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
InChIInChI=1S/C37H58F3NO10/c1-21-9-11-27-23(3)33(7,46-29-34(27)25(21)13-15-31(5,44-29)48-50-34)42-19-17-41(8)18-20-43-36(37(38,39)40)24(4)28-12-10-22(2)26-14-16-32(6)45-30(47-36)35(26,28)51-49-32/h21-30H,9-20H2,1-8H3/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-/m1/s1
InChIKeyOPRYLMQCRCLDBX-RLKOFHCHSA-N
XLogP6.69
TPSA95.54 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.86
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine?
The IUPAC name of N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine (CID 91555165) is N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine.
What is the SMILES notation for N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine?
The canonical SMILES for N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine is C[C@@H]1CC[C@H]2[C@@H](C)[C@@](C)(OCCN(C)CCO[C@@]3(C(F)(F)F)O[C@@H]4O[C@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4.
What is the InChIKey of N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine?
The InChIKey is OPRYLMQCRCLDBX-RLKOFHCHSA-N. The full InChI is InChI=1S/C37H58F3NO10/c1-21-9-11-27-23(3)33(7,46-29-34(27)25(21)13-15-31(5,44-29)48-50-34)42-19-17-41(8)18-20-43-36(37(38,39)40)24(4)28-12-10-22(2)26-14-16-32(6)45-30(47-36)35(26,28)51-49-32/h21-30H,9-20H2,1-8H3/t21-,22-,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-/m1/s1.
What are the key properties of N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine?
N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine has a molecular weight of 733.86 g/mol, XLogP of 6.69, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[[(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]-N-[2-[[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine is sourced from PubChem (CID 91555165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).