Molecule

ID:73047

General Information
Structure
MolImage
Molecular Formula
C₃₅H₆₀Br₂N₂O₄
Molecular Mass
732.6699
Exact Mass
730.29198241
Charge
0
InChI
InChI=1S/C35H60N2O4.2BrH/c1-24(38)40-32-21-26-13-14-27-28(35(26,4)23-31(32)37(6)19-11-8-12-20-37)15-16-34(3)29(27)22-30(33(34)41-25(2)39)36(5)17-9-7-10-18-36;;/h26-33H,7-23H2,1-6H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
InChIKey
NPIJXCQZLFKBMV-YTGGZNJNSA-L
Canonic Smiles
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]1(C)CCCCC1)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)[N+]1(C)CCCCC1)C.[Br-].[Br-]
Isomeric Smiles
[C@H]1([C@H](C[C@H]2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H]([C@H](C2)[N+]1(CCCCC1)C)OC(=O)C)C)C)OC(=O)C)[N+]1(CCCCC1)C.[Br-].[Br-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-3.2702475
LogD (pH = 7.4)
-3.2702475
Log P
-3.2702475
Molar Refractivity
185.222
Polarizability
65.27438
Polar Surface Area
52.6
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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