CID 21435711
PubChem CID
21435711
Structure
Molecular Formula
Status
Non-live
Molecular Weight
505.4 g/mol
Dates
- Create:2007-12-05
Chemical Structure Depiction
4-N-ethyl-4-N-(2-methoxyethyl)-2-methylbenzene-1,4-diamine;4-(iodomethyl)benzenesulfonate
InChI=1S/C12H20N2O.C7H7IO3S/c1-4-14(7-8-15-3)11-5-6-12(13)10(2)9-11;8-5-6-1-3-7(4-2-6)12(9,10)11/h5-6,9H,4,7-8,13H2,1-3H3;1-4H,5H2,(H,9,10,11)/p-1
KXYRPZPJCIVMSX-UHFFFAOYSA-M
CCN(CCOC)C1=CC(=C(C=C1)N)C.C1=CC(=CC=C1CI)S(=O)(=O)[O-]
C19H26IN2O4S-
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
505.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
505.06580 g/mol
Property Name
Monoisotopic Mass
Property Value
505.06580 g/mol
Property Name
Topological Polar Surface Area
Property Value
104 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
-1
Property Name
Complexity
Property Value
385
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
2
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS