ISDA: 6L4K

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: E5O

IUPAC Name: 2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine

Formal Charge: ?

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1c[nH]ccn1

InChI: ?

InChI Key: ?

Physiochemical Descriptor:

Formula: C11 H16 Br Cu N5 S

Molecular weight: 393.793

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-bromanyl-9-ethyl-~{N},~{N},7-trimethyl-3-thia-1$l^{4},5,6$l^{4},10-tetraza-2$l^{4}-cupratricyclo[6.4.0.0^{2,6}]dodeca-1(8),4,6,9,11-pentaen-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C11H17N5S.BrH.Cu/c1-5-9-10(13-7-6-12-9)8(2)14-15-11(17)16(3)4;;/h6-7H,5H2,1-4H3,(H,15,17);1H;/q;;+2/p-2/b14-8+;;
InChIKey	InChI	1.03	NRJWSXGYYTZDRJ-JPMXUBAOSA-L
SMILES_CANONICAL	CACTVS	3.385	CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu@@--]23Br)N(C)C)C
SMILES	CACTVS	3.385	CCc1ncc[n+]2c1C(=[N+]3N=C(S[Cu--]23Br)N(C)C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br
SMILES	OpenEye OEToolkits	2.0.7	CCc1c2[n+](ccn1)[Cu-2]3([N+](=C2C)N=C(S3)N(C)C)Br

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