CAS 1247119-31-8

1 2D Structure

CAS 1247119-31-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,5R)-1,6-diphenylhexane-2,5-diamine;dihydrochloride

2.1.2 InChI

InChI=1S/C18H24N2.2ClH/c19-17(13-15-7-3-1-4-8-15)11-12-18(20)14-16-9-5-2-6-10-16;;/h1-10,17-18H,11-14,19-20H2;2*1H/t17-,18-;;/m1../s1

2.1.3 InChI Key

XTTBTZPGZLVADL-RKDOVGOJSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CC(CCC(CC2=CC=CC=C2)N)N.Cl.Cl

2.1.5 Isomeric SMILES

C1=CC=C(C=C1)C[C@@H](CC[C@H](CC2=CC=CC=C2)N)N.Cl.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1247119-31-8

2. (2r,5r)-1,6-diphenylhexane-2,5-diamine 2hcl

3. (2r,5r)-1,6-diphenylhexane-2,5-diamine;dihydrochloride

4. (2r,5r)-1,6-diphenylhexane-2,5-diamine Hydrochloride

5. Mfcd28100861

6. Ec 700-856-1

7. (r,r)-1,6-diphenylhexane-2,5-diamine Dihydrochloride

8. Schembl16279671

9. Amy40480

10. Ac-28965

11. As-49751

12. Cs-0196623

13. L10004

14. A854809

15. J-501003

16. (2r,5r)-1,6-diphenylhexane-2,5-diaminedihydrochloride

2.3 Create Date

2014-04-04

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₆Cl₂N₂
Molecular Weight	341.3 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	52
Heavy Atom Count	22
Formal Charge	0
Complexity	216
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3

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