1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate

C27H33IN6O7V2-10 — CID 139054289

About 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate

1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate (PubChem CID 139054289) has the molecular formula C27H33IN6O7V2-10 and a molecular weight of 782.39 g/mol. Its IUPAC name is 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate.

Molecular Properties

• Compound Name: 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate
• PubChem CID: 139054289
• Molecular Formula: C27H33IN6O7V2-10
• Molecular Weight: 782.39 g/mol
• Exact Mass: 782.04
• IUPAC Name: 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate
• SMILES: O.O.[I-].[O-2].[O-2].[O-2].[O-2].[O-]C(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[V].[V]
• InChI: InChI=1S/C27H29N6O.HI.2H2O.4O.2V/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;;;;;;;;;/h1-16,27H,17-22H2;1H;2*1H2;;;;;;/q-1;;;;4*-2;;/p-1
• InChIKey: LXCRAHLQBJIVEZ-UHFFFAOYSA-M
• XLogP: -2.43
• TPSA: 258.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	782.39
LogP ≤ 5	-2.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate?

The IUPAC name of 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate (CID 139054289) is 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate.

What is the SMILES notation for 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate?

The canonical SMILES for 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate is O.O.[I-].[O-2].[O-2].[O-2].[O-2].[O-]C(CN(Cc1ccccn1)Cc1ccccn1)CN(Cc1ccccn1)Cc1ccccn1.[V].[V].

What is the InChIKey of 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate?

The InChIKey is LXCRAHLQBJIVEZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H29N6O.HI.2H2O.4O.2V/c34-27(21-32(17-23-9-1-5-13-28-23)18-24-10-2-6-14-29-24)22-33(19-25-11-3-7-15-30-25)20-26-12-4-8-16-31-26;;;;;;;;;/h1-16,27H,17-22H2;1H;2*1H2;;;;;;/q-1;;;;4*-2;;/p-1.

What are the key properties of 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate?

1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate has a molecular weight of 782.39 g/mol, XLogP of -2.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-olate;tetrakis(oxygen(2-));bis(vanadium);iodide;dihydrate is sourced from PubChem (CID 139054289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).