Molecule

ID:81385

General Information
Structure
MolImage
Molecular Formula
C₂₇H₃₈BrN₂O+
Molecular Mass
486.50742
Exact Mass
485.21675085
Charge
1
InChI
InChI=1S/C27H38N2O.BrH/c1-7-21-28(3,4)25-15-9-23(10-16-25)13-19-27(30)20-14-24-11-17-26(18-12-24)29(5,6)22-8-2;/h7-12,15-18H,1-2,13-14,19-22H2,3-6H3;1H/q+2;/p-1
InChIKey
WIEAONKWXVAHHJ-UHFFFAOYSA-M
Canonic Smiles
C=CC[N+](c1ccc(cc1)CCC(=O)CCc1ccc(cc1)[N+](CC=C)(C)C)(C)C.[Br-]
Isomeric Smiles
O=C(CCc1ccc(cc1)[N+](CC=C)(C)C)CCc1ccc(cc1)[N+](CC=C)(C)C.[Br-]
Calculated Properties
JChem
Acid pKa
19.86343
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
-1.7539952
LogD (pH = 7.4)
-1.7539952
Log P
-1.7539952
Molar Refractivity
152.4086
Polarizability
50.09057
Polar Surface Area
17.07
Rotatable Bonds
12
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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