bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate

C48H56N6O7V2 — CID 139057303

IUPACbis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate
SMILESCN(CCCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccc1[O-].CN(CCCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccc1[O-].O.[O-2].[O-2].[V+4].[V+4]
InChIInChI=1S/2C24H29N3O2.H2O.2O.2V/c2*1-26(17-20-9-2-4-12-23(20)28)15-8-16-27(19-22-11-6-7-14-25-22)18-21-10-3-5-13-24(21)29;;;;;/h2*2-7,9-14,28-29H,8,15-19H2,1H3;1H2;;;;/q;;;2*-2;2*+4/p-4
InChIKeyVMVSICKCYNTKOY-UHFFFAOYSA-J
MW930.90 g/mol
LogP4.44
Rot. Bonds20

About bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate

bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate (PubChem CID 139057303) has the molecular formula C48H56N6O7V2 and a molecular weight of 930.90 g/mol. Its IUPAC name is bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate.

Molecular Properties

Compound Namebis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate
PubChem CID139057303
Molecular FormulaC48H56N6O7V2
Molecular Weight930.90 g/mol
Exact Mass930.31
IUPAC Namebis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate
SMILESCN(CCCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccc1[O-].CN(CCCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccc1[O-].O.[O-2].[O-2].[V+4].[V+4]
InChIInChI=1S/2C24H29N3O2.H2O.2O.2V/c2*1-26(17-20-9-2-4-12-23(20)28)15-8-16-27(19-22-11-6-7-14-25-22)18-21-10-3-5-13-24(21)29;;;;;/h2*2-7,9-14,28-29H,8,15-19H2,1H3;1H2;;;;/q;;;2*-2;2*+4/p-4
InChIKeyVMVSICKCYNTKOY-UHFFFAOYSA-J
XLogP4.44
TPSA219.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500930.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate?
The IUPAC name of bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate (CID 139057303) is bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate.
What is the SMILES notation for bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate?
The canonical SMILES for bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate is CN(CCCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccc1[O-].CN(CCCN(Cc1ccccn1)Cc1ccccc1[O-])Cc1ccccc1[O-].O.[O-2].[O-2].[V+4].[V+4].
What is the InChIKey of bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate?
The InChIKey is VMVSICKCYNTKOY-UHFFFAOYSA-J. The full InChI is InChI=1S/2C24H29N3O2.H2O.2O.2V/c2*1-26(17-20-9-2-4-12-23(20)28)15-8-16-27(19-22-11-6-7-14-25-22)18-21-10-3-5-13-24(21)29;;;;;/h2*2-7,9-14,28-29H,8,15-19H2,1H3;1H2;;;;/q;;;2*-2;2*+4/p-4.
What are the key properties of bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate?
bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate has a molecular weight of 930.90 g/mol, XLogP of 4.44, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[[methyl-[3-[(2-oxidophenyl)methyl-(pyridin-2-ylmethyl)amino]propyl]amino]methyl]phenolate);bis(oxygen(2-));bis(vanadium(4+));hydrate is sourced from PubChem (CID 139057303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).