bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))

C54H78N4Ni2O12V2 — CID 139127662

IUPACbis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.[Ni+3].[Ni+3].[O-2].[O-2].[O-2].[O-2].[V+4].[V+4]
InChIInChI=1S/2C22H32N2O2.2C5H10O2.2Ni.4O.2V/c2*1-15-9-17(3)21(25)19(11-15)13-23(5)7-8-24(6)14-20-12-16(2)10-18(4)22(20)26;2*1-5(2,3)4(6)7;;;;;;;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*1-3H3,(H,6,7);;;;;;;;/q;;;;2*+3;4*-2;2*+4/p-6
InChIKeyQYGQACURVSWGEU-UHFFFAOYSA-H
MW1194.51 g/mol
LogP4.34
Rot. Bonds14

About bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))

bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+)) (PubChem CID 139127662) has the molecular formula C54H78N4Ni2O12V2 and a molecular weight of 1194.51 g/mol. Its IUPAC name is bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+)).

Molecular Properties

Compound Namebis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))
PubChem CID139127662
Molecular FormulaC54H78N4Ni2O12V2
Molecular Weight1194.51 g/mol
Exact Mass1192.32
IUPAC Namebis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))
SMILESCC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.[Ni+3].[Ni+3].[O-2].[O-2].[O-2].[O-2].[V+4].[V+4]
InChIInChI=1S/2C22H32N2O2.2C5H10O2.2Ni.4O.2V/c2*1-15-9-17(3)21(25)19(11-15)13-23(5)7-8-24(6)14-20-12-16(2)10-18(4)22(20)26;2*1-5(2,3)4(6)7;;;;;;;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*1-3H3,(H,6,7);;;;;;;;/q;;;;2*+3;4*-2;2*+4/p-6
InChIKeyQYGQACURVSWGEU-UHFFFAOYSA-H
XLogP4.34
TPSA299.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001194.51
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))?
The IUPAC name of bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+)) (CID 139127662) is bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+)).
What is the SMILES notation for bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))?
The canonical SMILES for bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+)) is CC(C)(C)C(=O)[O-].CC(C)(C)C(=O)[O-].Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.Cc1cc(C)c([O-])c(CN(C)CCN(C)Cc2cc(C)cc(C)c2[O-])c1.[Ni+3].[Ni+3].[O-2].[O-2].[O-2].[O-2].[V+4].[V+4].
What is the InChIKey of bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))?
The InChIKey is QYGQACURVSWGEU-UHFFFAOYSA-H. The full InChI is InChI=1S/2C22H32N2O2.2C5H10O2.2Ni.4O.2V/c2*1-15-9-17(3)21(25)19(11-15)13-23(5)7-8-24(6)14-20-12-16(2)10-18(4)22(20)26;2*1-5(2,3)4(6)7;;;;;;;;/h2*9-12,25-26H,7-8,13-14H2,1-6H3;2*1-3H3,(H,6,7);;;;;;;;/q;;;;2*+3;4*-2;2*+4/p-6.
What are the key properties of bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+))?
bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+)) has a molecular weight of 1194.51 g/mol, XLogP of 4.34, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[2-[(3,5-dimethyl-2-oxidophenyl)methyl-methylamino]ethyl-methylamino]methyl]-4,6-dimethylphenolate);bis(2,2-dimethylpropanoate);bis(nickel(3+));tetrakis(oxygen(2-));bis(vanadium(4+)) is sourced from PubChem (CID 139127662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).