1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one

C21H27GaN6O6 — CID 16687214

IUPAC1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one
SMILESNCCn1ccc(=O)c(O[Ga](Oc2cn(CCN)ccc2=O)Oc2cn(CCN)ccc2=O)c1
InChIInChI=1S/3C7H10N2O2.Ga/c3*8-2-4-9-3-1-6(10)7(11)5-9;/h3*1,3,5,11H,2,4,8H2;/q;;;+3/p-3
InChIKeyJQAXJHFQUVBKBB-UHFFFAOYSA-K
MW529.21 g/mol
LogP-1.43
Rot. Bonds12

About 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one

1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one (PubChem CID 16687214) has the molecular formula C21H27GaN6O6 and a molecular weight of 529.21 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one
PubChem CID16687214
Molecular FormulaC21H27GaN6O6
Molecular Weight529.21 g/mol
Exact Mass528.12
IUPAC Name1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one
SMILESNCCn1ccc(=O)c(O[Ga](Oc2cn(CCN)ccc2=O)Oc2cn(CCN)ccc2=O)c1
InChIInChI=1S/3C7H10N2O2.Ga/c3*8-2-4-9-3-1-6(10)7(11)5-9;/h3*1,3,5,11H,2,4,8H2;/q;;;+3/p-3
InChIKeyJQAXJHFQUVBKBB-UHFFFAOYSA-K
XLogP-1.43
TPSA171.75 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.21
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one?
The IUPAC name of 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one (CID 16687214) is 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one.
What is the SMILES notation for 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one?
The canonical SMILES for 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one is NCCn1ccc(=O)c(O[Ga](Oc2cn(CCN)ccc2=O)Oc2cn(CCN)ccc2=O)c1.
What is the InChIKey of 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one?
The InChIKey is JQAXJHFQUVBKBB-UHFFFAOYSA-K. The full InChI is InChI=1S/3C7H10N2O2.Ga/c3*8-2-4-9-3-1-6(10)7(11)5-9;/h3*1,3,5,11H,2,4,8H2;/q;;;+3/p-3.
What are the key properties of 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one?
1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one has a molecular weight of 529.21 g/mol, XLogP of -1.43, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-[bis[[1-(2-aminoethyl)-4-oxo-3-pyridinyl]oxy]gallanyloxy]pyridin-4-one is sourced from PubChem (CID 16687214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).