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CID 29581436

PubChem CID
29581436
Structure
CID 29581436_small.png
Molecular Formula
Status
Non-live
Molecular Weight
394.6 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29581436.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-[3-(4-methylpiperazin-4-ium-1-yl)propanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate

2.1.2 InChI

InChI=1S/C20H31N3O3S/c1-3-26-20(25)18-15-7-5-4-6-8-16(15)27-19(18)21-17(24)9-10-23-13-11-22(2)12-14-23/h3-14H2,1-2H3,(H,21,24)/p+1

2.1.3 InChIKey

UENGXUDSOSBREK-UHFFFAOYSA-O

2.1.4 SMILES

CCOC(=O)C1=C(SC2=C1CCCCC2)NC(=O)CCN3CC[NH+](CC3)C

2.2 Molecular Formula

C20H32N3O3S+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
394.6 g/mol
Property Name
XLogP3-AA
Property Value
3.4
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
394.21643806 g/mol
Property Name
Monoisotopic Mass
Property Value
394.21643806 g/mol
Property Name
Topological Polar Surface Area
Property Value
91.3 A^2
Property Name
Heavy Atom Count
Property Value
27
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
511
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
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS