bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))

C24H36Mn3N6O12 — CID 14122329

IUPACbis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/2C12H21N3O6.3Mn/c2*16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;;;/h2*1-9H2,(H,16,17)(H,18,19)(H,20,21);;;/q;;3*+2/p-6
InChIKeyHNDZEFCZYUVRJB-UHFFFAOYSA-H
MW765.40 g/mol
LogP-11.70
Rot. Bonds12

About bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))

bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+)) (PubChem CID 14122329) has the molecular formula C24H36Mn3N6O12 and a molecular weight of 765.40 g/mol. Its IUPAC name is bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+)).

Molecular Properties

Compound Namebis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))
PubChem CID14122329
Molecular FormulaC24H36Mn3N6O12
Molecular Weight765.40 g/mol
Exact Mass765.05
IUPAC Namebis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))
SMILESO=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Mn+2].[Mn+2].[Mn+2]
InChIInChI=1S/2C12H21N3O6.3Mn/c2*16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;;;/h2*1-9H2,(H,16,17)(H,18,19)(H,20,21);;;/q;;3*+2/p-6
InChIKeyHNDZEFCZYUVRJB-UHFFFAOYSA-H
XLogP-11.70
TPSA260.22 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.40
LogP ≤ 5-11.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))?
The IUPAC name of bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+)) (CID 14122329) is bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+)).
What is the SMILES notation for bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))?
The canonical SMILES for bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+)) is O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Mn+2].[Mn+2].[Mn+2].
What is the InChIKey of bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))?
The InChIKey is HNDZEFCZYUVRJB-UHFFFAOYSA-H. The full InChI is InChI=1S/2C12H21N3O6.3Mn/c2*16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21;;;/h2*1-9H2,(H,16,17)(H,18,19)(H,20,21);;;/q;;3*+2/p-6.
What are the key properties of bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+))?
bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+)) has a molecular weight of 765.40 g/mol, XLogP of -11.70, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4,7-bis(carboxylatomethyl)-1,4,7-triazonan-1-yl]acetate);tris(manganese(2+)) is sourced from PubChem (CID 14122329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).