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CID 42464274

PubChem CID
42464274
Structure
CID 42464274_small.png
Molecular Formula
Status
Non-live
Molecular Weight
390.5 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42464274.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[[4-(1,1-dioxothiazinan-2-yl)-2-methylphenyl]sulfonylamino]propyl-dimethylazanium

2.1.2 InChI

InChI=1S/C16H27N3O4S2/c1-14-13-15(19-11-4-5-12-24(19,20)21)7-8-16(14)25(22,23)17-9-6-10-18(2)3/h7-8,13,17H,4-6,9-12H2,1-3H3/p+1

2.1.3 InChIKey

XGQBZXCGLXKZEC-UHFFFAOYSA-O

2.1.4 SMILES

CC1=C(C=CC(=C1)N2CCCCS2(=O)=O)S(=O)(=O)NCCC[NH+](C)C

2.2 Molecular Formula

C16H28N3O4S2+

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
390.5 g/mol
Property Name
XLogP3-AA
Property Value
1.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
390.15212373 g/mol
Property Name
Monoisotopic Mass
Property Value
390.15212373 g/mol
Property Name
Topological Polar Surface Area
Property Value
105 A^2
Property Name
Heavy Atom Count
Property Value
25
Property Name
Formal Charge
Property Value
1
Property Name
Complexity
Property Value
623
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