ISDA: 4WU8

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: CX3

IUPAC Name: [2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione]chloridoplatinum(1+)

Formal Charge: ?

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC(=O)c2cccc3cccc1c23

InChI: InChI=1S/C12H7NO2/c14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(15)13-11/h1-6H,(H,13,14,15)

InChI Key: XJHABGPPCLHLLV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H24 Cl N4 O2 Pt

Molecular weight: 570.950

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione]chloridoplatinum(1+)
OpenEye OEToolkits	3.1.0.0	2-[3-(1-chloranyl-2$l^{4},8$l^{4}-diaza-5-azonia-1$l^{4}-platinabicyclo[3.3.0]octan-5-yl)propyl]benzo[de]isoquinoline-1,3-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cl[Pt]12[NH2]CC[N+]2(CC[NH2]1)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChI	InChI	1.06	InChI=1S/C19H24N4O2.ClH.Pt/c20-8-12-22(13-9-21)10-3-11-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25;;/h1-2,4-7H,3,8-13,20-21H2;1H;/q;;+2/p-1
InChIKey	InChI	1.06	ZELMDHZLIXAXEZ-UHFFFAOYSA-M
SMILES_CANONICAL	CACTVS	3.385	NCCN(CCN)CCCN1C(=O)c2cccc3cccc(C1=O)c23.Cl[Pt]
SMILES	CACTVS	3.385	NCCN(CCN)CCCN1C(=O)c2cccc3cccc(C1=O)c23.Cl[Pt]
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CC[NH2][Pt]4([NH2]CC5)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2cccc3c2c(c1)C(=O)N(C3=O)CCC[N+]45CC[NH2][Pt]4([NH2]CC5)Cl