ISDA: 9RZR

Structural Complex

Chemical ID: A1JKF

IUPAC Name: Hexavanadate (V6-Hex) polyoxometalate

Formal Charge: ?

Type: non-polymer

Physiochemical Descriptor:

Formula: C24 H38 N8 O21 V6

Molecular weight: 1080.249

Hydrogen Bond Acceptor:

Hydrogen Bond Donor:

Rotatable Bonds:

Heavy Atoms:

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/2C12H19N4O4.13O.6V/c21-2-3-4-10-5-16(15-14-10)6-11(20)13-12(7-17,8-18)9-19;;;;;;;;;;;;;;;;;;;/h25H,2-4,6-9H2,1H3,(H,13,20);;;;;;;;;;;;;;;;;;;/q2*+3;;;;;;;;;;;;;+2;;;;;;
InChIKey	InChI	1.06	VXUGKNCLVBNDIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1
SMILES	CACTVS	3.385	CCCCc1cn(CC(=O)NC23C[O+]4[V]567(=O)O[V]89%10(=O)O[V]4%11%12(=O)O[V]%13%14%15(=O)O[V]%16(=O)(O[V]%17(=O)(O5)([O+]8CC(C[O+]9%13)(C[O+]%14%17)NC(=O)Cn%18cc(CCCC)nn%18)[O++]6%10%11%15%16)([O+]7C2)[O+]%12C3)nn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCCc1cn(nn1)CC(=O)NC23C[O+]4[V]567(=O)O[V]891(=O)[O+2]55%10%11[V]44(=O)(O8)O[V]558(=O)[O+]9CC9(C[O+]1[V]%10(=O)(O6)([O+]5C9)O[V]%11(=O)(O8)([O+]7C2)[O+]4C3)NC(=O)Cn1cc(nn1)CCCC
SMILES	OpenEye OEToolkits	2.0.7	CCCCc1cn(nn1)CC(=O)NC23C[O+]4[V]567(=O)O[V]891(=O)[O+2]55%10%11[V]44(=O)(O8)O[V]558(=O)[O+]9CC9(C[O+]1[V]%10(=O)(O6)([O+]5C9)O[V]%11(=O)(O8)([O+]7C2)[O+]4C3)NC(=O)Cn1cc(nn1)CCCC