Molecule

ID:104996

General Information
Structure
MolImage
Molecular Formula
C₃₁H₄₂ClN₃
Molecular Mass
492.13828
Exact Mass
491.30672604
Charge
0
InChI
InChI=1S/C31H42N3.ClH/c1-7-32(8-2)28-19-13-25(14-20-28)31(26-15-21-29(22-16-26)33(9-3)10-4)27-17-23-30(24-18-27)34(11-5)12-6;/h13-24H,7-12H2,1-6H3;1H/q+1;/p-1
InChIKey
JVICFMRAVNKDOE-UHFFFAOYSA-M
Canonic Smiles
CC[N+](=C1C=CC(=C(c2ccc(cc2)N(CC)CC)c2ccc(cc2)N(CC)CC)C=C1)CC.[Cl-]
Isomeric Smiles
[Cl-].CCN(CC)c1ccc(cc1)/C(=C/1\C=CC(=[N+](CC)CC)C=C1)/c1ccc(cc1)N(CC)CC
Calculated Properties
JChem
LogD (pH = 7.4)
3.53
LogD (pH = 5.5)
3.06
Log P
3.54
Rotatable Bonds
10
H Donor
0
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
5.67
Polar Surface Area
9.49
Polarizability
57.32
Molar Refractivity
174.50
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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