gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

C15H25GaN4O9 — CID 118989388

IUPACgallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESO=C([O-])N1CCN(C(=O)[O-])CCN(C(CO)C(O)CO)CCN(C(=O)[O-])CC1.[Ga+3]
InChIInChI=1S/C15H28N4O9.Ga/c20-9-11(12(22)10-21)16-1-3-17(13(23)24)5-7-19(15(27)28)8-6-18(4-2-16)14(25)26;/h11-12,20-22H,1-10H2,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
InChIKeyNMVNSVAWXBUTGC-UHFFFAOYSA-K
MW475.11 g/mol
LogP-6.43
Rot. Bonds4

About gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate

gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (PubChem CID 118989388) has the molecular formula C15H25GaN4O9 and a molecular weight of 475.11 g/mol. Its IUPAC name is gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.

Molecular Properties

Compound Namegallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
PubChem CID118989388
Molecular FormulaC15H25GaN4O9
Molecular Weight475.11 g/mol
Exact Mass474.09
IUPAC Namegallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
SMILESO=C([O-])N1CCN(C(=O)[O-])CCN(C(CO)C(O)CO)CCN(C(=O)[O-])CC1.[Ga+3]
InChIInChI=1S/C15H28N4O9.Ga/c20-9-11(12(22)10-21)16-1-3-17(13(23)24)5-7-19(15(27)28)8-6-18(4-2-16)14(25)26;/h11-12,20-22H,1-10H2,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
InChIKeyNMVNSVAWXBUTGC-UHFFFAOYSA-K
XLogP-6.43
TPSA194.04 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.11
LogP ≤ 5-6.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The IUPAC name of gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate (CID 118989388) is gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate.
What is the SMILES notation for gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The canonical SMILES for gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is O=C([O-])N1CCN(C(=O)[O-])CCN(C(CO)C(O)CO)CCN(C(=O)[O-])CC1.[Ga+3].
What is the InChIKey of gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
The InChIKey is NMVNSVAWXBUTGC-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H28N4O9.Ga/c20-9-11(12(22)10-21)16-1-3-17(13(23)24)5-7-19(15(27)28)8-6-18(4-2-16)14(25)26;/h11-12,20-22H,1-10H2,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3.
What are the key properties of gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate?
gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate has a molecular weight of 475.11 g/mol, XLogP of -6.43, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for gallium 10-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate is sourced from PubChem (CID 118989388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).