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CID 44670364

PubChem CID
44670364
Structure
CID 44670364_small.png
Molecular Formula
Status
Non-live
Molecular Weight
444.0 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44670364.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

diethyl-[3-[2-(2-methylpropanoylamino)-5,6-dihydrobenzo[b][1]benzazepin-11-yl]-3-oxopropyl]azanium;chloride

2.1.2 InChI

InChI=1S/C25H33N3O2.ClH/c1-5-27(6-2)16-15-24(29)28-22-10-8-7-9-19(22)11-12-20-13-14-21(17-23(20)28)26-25(30)18(3)4;/h7-10,13-14,17-18H,5-6,11-12,15-16H2,1-4H3,(H,26,30);1H

2.1.3 InChIKey

UFCYNATVZRUSFU-UHFFFAOYSA-N

2.1.4 SMILES

CC[NH+](CC)CCC(=O)N1C2=CC=CC=C2CCC3=C1C=C(C=C3)NC(=O)C(C)C.[Cl-]

2.2 Molecular Formula

C25H34ClN3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
444.0 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
7
Property Name
Exact Mass
Property Value
443.2339550 g/mol
Property Name
Monoisotopic Mass
Property Value
443.2339550 g/mol
Property Name
Topological Polar Surface Area
Property Value
53.9A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
575
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

5 Information Sources

CONTENTS