gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)

C22H30GaN4O2+5 — CID 50911731

IUPACgallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)
SMILES[Ga+3].[OH2+]c1ccccc1/C=N/CCN1CC1.[OH2+]c1ccccc1/C=N/CCN1CC1
InChIInChI=1S/2C11H14N2O.Ga/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,14H,5-8H2;/q;;+3/p+2/b2*12-9+;
InChIKeyJHVNWLBCKHNRKW-ZRQMWECUSA-P
MW452.23 g/mol
LogP1.34
Rot. Bonds8

About gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)

gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium) (PubChem CID 50911731) has the molecular formula C22H30GaN4O2+5 and a molecular weight of 452.23 g/mol. Its IUPAC name is gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium).

Molecular Properties

Compound Namegallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)
PubChem CID50911731
Molecular FormulaC22H30GaN4O2+5
Molecular Weight452.23 g/mol
Exact Mass451.16
IUPAC Namegallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)
SMILES[Ga+3].[OH2+]c1ccccc1/C=N/CCN1CC1.[OH2+]c1ccccc1/C=N/CCN1CC1
InChIInChI=1S/2C11H14N2O.Ga/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,14H,5-8H2;/q;;+3/p+2/b2*12-9+;
InChIKeyJHVNWLBCKHNRKW-ZRQMWECUSA-P
XLogP1.34
TPSA76.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.23
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)?
The IUPAC name of gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium) (CID 50911731) is gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium).
What is the SMILES notation for gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)?
The canonical SMILES for gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium) is [Ga+3].[OH2+]c1ccccc1/C=N/CCN1CC1.[OH2+]c1ccccc1/C=N/CCN1CC1.
What is the InChIKey of gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)?
The InChIKey is JHVNWLBCKHNRKW-ZRQMWECUSA-P. The full InChI is InChI=1S/2C11H14N2O.Ga/c2*14-11-4-2-1-3-10(11)9-12-5-6-13-7-8-13;/h2*1-4,9,14H,5-8H2;/q;;+3/p+2/b2*12-9+;.
What are the key properties of gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium)?
gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium) has a molecular weight of 452.23 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for gallium bis([2-[2-(aziridin-1-yl)ethyliminomethyl]phenyl]oxidanium) is sourced from PubChem (CID 50911731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).