1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1E)-2-[6-[[amino-[(Z)-[amino-(4-chloroanilino)methylidene]amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine

2.1.2 InChI

InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)

2.1.3 InChI Key

GHXZTYHSJHQHIJ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl

2.1.5 Isomeric SMILES

C1=CC(=CC=C1N/C(=N/C(=NCCCCCCN=C(N)/N=C(/N)\NC2=CC=C(C=C2)Cl)N)/N)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Ac-11801

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₀Cl₂N₁₀
Molecular Weight	505.4 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	13
Exact Mass	504.2031964 g/mol
Monoisotopic Mass	504.2031964 g/mol
Topological Polar Surface Area	178 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	649
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

AC-11801

AC-11801

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