CID 20508845
PubChem CID
20508845
Structure
Molecular Formula
Status
Non-live
Molecular Weight
696.0 g/mol
Dates
- Create:2007-12-05
Chemical Structure Depiction
4-N-ethyl-4-N-(2-methoxyethyl)-2-methylbenzene-1,4-diamine;phenylboronic acid
InChI=1S/C12H20N2O.4C6H7BO2/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;4*8-7(9)6-4-2-1-3-5-6/h5-6,9H,4,7-8,13H2,1-3H3;4*1-5,8-9H
GBTBGJQQAYVVCV-UHFFFAOYSA-N
B(C1=CC=CC=C1)(O)O.B(C1=CC=CC=C1)(O)O.B(C1=CC=CC=C1)(O)O.B(C1=CC=CC=C1)(O)O.CCN(CCOC)C1=CC(=C(C=C1)N)C
C36H48B4N2O9
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
696.0 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
9
Property Name
Hydrogen Bond Acceptor Count
Property Value
11
Property Name
Rotatable Bond Count
Property Value
9
Property Name
Exact Mass
Property Value
696.3732018 g/mol
Property Name
Monoisotopic Mass
Property Value
696.3732018 g/mol
Property Name
Topological Polar Surface Area
Property Value
200 A^2
Property Name
Heavy Atom Count
Property Value
51
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
254
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
5
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS