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CID 70467807

PubChem CID
70467807
Structure
CID 70467807_small.png
Molecular Formula
Status
Non-live
Molecular Weight
445.4 g/mol
Dates
  • Create:
    2012-12-01

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 70467807.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N'-naphthalen-1-ylethane-1,2-diamine;dihydrochloride

2.1.2 InChI

InChI=1S/2C12H14N2.2ClH/c2*13-8-9-14-12-7-3-5-10-4-1-2-6-11(10)12;;/h2*1-7,14H,8-9,13H2;2*1H

2.1.3 InChIKey

NMNYAYCMVPTPPK-UHFFFAOYSA-N

2.1.4 SMILES

Isomeric SMILES
C1=CC=C2C(=C1)C=CC=C2NCCN.C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl

2.2 Molecular Formula

C24H30Cl2N4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
445.4 g/mol
Property Name
Hydrogen Bond Donor Count
Property Value
6
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
444.1847524 g/mol
Property Name
Monoisotopic Mass
Property Value
444.1847524 g/mol
Property Name
Topological Polar Surface Area
Property Value
76.1A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
170
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
4
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS