Ga-MPIX

C34H36GaN4O4 — CID 16683904

IUPAC—
SMILESCCC1=C(C)/C2=C/c3c(C)c(CCC(=O)O)c4n3[Ga]n3/c(c(C)c(CC)/c3=C/C3=N/C(=C\4)C(CCC(=O)O)=C3C)=C\C1=N2
InChIInChI=1S/C34H38N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKCPNJSJRHBJEJU-RGGAHWMASA-L
MW634.41 g/mol
LogP4.50
Rot. Bonds8

About Ga-MPIX

Ga-MPIX (PubChem CID 16683904) has the molecular formula C34H36GaN4O4 and a molecular weight of 634.41 g/mol.

Molecular Properties

Compound NameGa-MPIX
PubChem CID16683904
Molecular FormulaC34H36GaN4O4
Molecular Weight634.41 g/mol
Exact Mass633.20
IUPAC Name—
SMILESCCC1=C(C)/C2=C/c3c(C)c(CCC(=O)O)c4n3[Ga]n3/c(c(C)c(CC)/c3=C/C3=N/C(=C\4)C(CCC(=O)O)=C3C)=C\C1=N2
InChIInChI=1S/C34H38N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKCPNJSJRHBJEJU-RGGAHWMASA-L
XLogP4.50
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 5315455
Biliverdin
CID 5353439
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CID 53356659
Protoporphyrin IX containing fe
CID 444098
Heme b
CID 4973
protoheme IX
CID 644347
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CID 5280865
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Frequently Asked Questions

What is the IUPAC name of Ga-MPIX?
The IUPAC name of Ga-MPIX (CID 16683904) is not available.
What is the SMILES notation for Ga-MPIX?
The canonical SMILES for Ga-MPIX is CCC1=C(C)/C2=C/c3c(C)c(CCC(=O)O)c4n3[Ga]n3/c(c(C)c(CC)/c3=C/C3=N/C(=C\4)C(CCC(=O)O)=C3C)=C\C1=N2.
What is the InChIKey of Ga-MPIX?
The InChIKey is KCPNJSJRHBJEJU-RGGAHWMASA-L. The full InChI is InChI=1S/C34H38N4O4.Ga/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;.
What are the key properties of Ga-MPIX?
Ga-MPIX has a molecular weight of 634.41 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ga-MPIX is sourced from PubChem (CID 16683904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).