N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine

C37H52F6N2O8 — CID 89166946

About N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine

N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine (PubChem CID 89166946) has the molecular formula C37H52F6N2O8 and a molecular weight of 766.82 g/mol. Its IUPAC name is N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
• PubChem CID: 89166946
• Molecular Formula: C37H52F6N2O8
• Molecular Weight: 766.82 g/mol
• Exact Mass: 766.36
• IUPAC Name: N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine
• SMILES: C[C@@H]1CC[C@H]2C(CN(C)CCCN(C)CC3=C(C(F)(F)F)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)OC3O[C@]4(C)CCC1[C@]32OO4
• InChI: InChI=1S/C37H52F6N2O8/c1-20-8-10-26-22(28(36(38,39)40)46-30-34(26)24(20)12-14-32(3,48-30)50-52-34)18-44(5)16-7-17-45(6)19-23-27-11-9-21(2)25-13-15-33(4)49-31(35(25,27)53-51-33)47-29(23)37(41,42)43/h20-21,24-27,30-31H,7-19H2,1-6H3/t20-,21-,24?,25?,26+,27+,30-,31?,32+,33+,34-,35-/m1/s1
• InChIKey: CDWGKCRLYPADJC-DRIBSDBQSA-N
• XLogP: 7.36
• TPSA: 80.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.82
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine (CID 89166946) is N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine is C[C@@H]1CC[C@H]2C(CN(C)CCCN(C)CC3=C(C(F)(F)F)O[C@@H]4O[C@]5(C)CCC6[C@H](C)CC[C@@H]3[C@]64OO5)=C(C(F)(F)F)OC3O[C@]4(C)CCC1[C@]32OO4.

What is the InChIKey of N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?

The InChIKey is CDWGKCRLYPADJC-DRIBSDBQSA-N. The full InChI is InChI=1S/C37H52F6N2O8/c1-20-8-10-26-22(28(36(38,39)40)46-30-34(26)24(20)12-14-32(3,48-30)50-52-34)18-44(5)16-7-17-45(6)19-23-27-11-9-21(2)25-13-15-33(4)49-31(35(25,27)53-51-33)47-29(23)37(41,42)43/h20-21,24-27,30-31H,7-19H2,1-6H3/t20-,21-,24?,25?,26+,27+,30-,31?,32+,33+,34-,35-/m1/s1.

What are the key properties of N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine?

N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine has a molecular weight of 766.82 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(1S,5R,8S,12R,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N'-[[(1S,5R,8S,13R)-1,5-dimethyl-10-(trifluoromethyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadec-9-en-9-yl]methyl]-N,N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 89166946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).