1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium

C15H26N3O3Y- — CID 58583102

IUPAC1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium
SMILESCC(=O)[CH-]N1CCN(CC(C)=O)CCN(CC(C)=O)CC1.[Y]
InChIInChI=1S/C15H26N3O3.Y/c1-13(19)10-16-4-6-17(11-14(2)20)8-9-18(7-5-16)12-15(3)21;/h10H,4-9,11-12H2,1-3H3;/q-1;
InChIKeyUHNDSUSOLMMWCN-UHFFFAOYSA-N
MW385.30 g/mol
LogP-0.17
Rot. Bonds6

About 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium

1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium (PubChem CID 58583102) has the molecular formula C15H26N3O3Y- and a molecular weight of 385.30 g/mol. Its IUPAC name is 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium.

Molecular Properties

Compound Name1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium
PubChem CID58583102
Molecular FormulaC15H26N3O3Y-
Molecular Weight385.30 g/mol
Exact Mass385.10
IUPAC Name1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium
SMILESCC(=O)[CH-]N1CCN(CC(C)=O)CCN(CC(C)=O)CC1.[Y]
InChIInChI=1S/C15H26N3O3.Y/c1-13(19)10-16-4-6-17(11-14(2)20)8-9-18(7-5-16)12-15(3)21;/h10H,4-9,11-12H2,1-3H3;/q-1;
InChIKeyUHNDSUSOLMMWCN-UHFFFAOYSA-N
XLogP-0.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
2-[4,7-bis(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59693421
ethane;1-piperidin-1-ylpropan-2-one
CID 90726504
1-((415N)1,4-diazinan-1-yl)propan-2-one
CID 58823346
1-(18O)morpholin-4-yl(113C)propan-2-one
CID 58823345
3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]hexane-2,5-dione
CID 59755006
1-[4-(3-methoxypropyl)piperazin-1-yl]propan-2-one
CID 153411883
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 71260856
1-morpholin-4-ylpropan-2-one;hydrochloride
CID 67491798
3-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoic acid
CID 90334719
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]propan-2-one
CID 82126762
2-[5-(carboxymethyl)-9-(2-oxopropyl)-1,5,9-triazacyclododec-1-yl]acetic acid;ethane
CID 177180510

Frequently Asked Questions

What is the IUPAC name of 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium?
The IUPAC name of 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium (CID 58583102) is 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium.
What is the SMILES notation for 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium?
The canonical SMILES for 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium is CC(=O)[CH-]N1CCN(CC(C)=O)CCN(CC(C)=O)CC1.[Y].
What is the InChIKey of 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium?
The InChIKey is UHNDSUSOLMMWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N3O3.Y/c1-13(19)10-16-4-6-17(11-14(2)20)8-9-18(7-5-16)12-15(3)21;/h10H,4-9,11-12H2,1-3H3;/q-1;.
What are the key properties of 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium?
1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium has a molecular weight of 385.30 g/mol, XLogP of -0.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(2-oxopropyl)-4-(2-oxopropyl)-1,4,7-triazonan-1-yl]propan-2-one;yttrium is sourced from PubChem (CID 58583102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).