11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium

C10H16N4O4SY-2 — CID 59917702

IUPAC11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium
SMILESNC1CNC(=O)CNC(=O)CC([C-]=O)NCC1=O.[SH-].[Y]
InChIInChI=1S/C10H15N4O4.H2S.Y/c11-7-2-13-10(18)4-14-9(17)1-6(5-15)12-3-8(7)16;;/h6-7,12H,1-4,11H2,(H,13,18)(H,14,17);1H2;/q-1;;/p-1
InChIKeyOJSXOFYHPXEDDH-UHFFFAOYSA-M
MW377.24 g/mol
LogP-3.69
Rot. Bonds1

About 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium

11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium (PubChem CID 59917702) has the molecular formula C10H16N4O4SY-2 and a molecular weight of 377.24 g/mol. Its IUPAC name is 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium.

Molecular Properties

Compound Name11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium
PubChem CID59917702
Molecular FormulaC10H16N4O4SY-2
Molecular Weight377.24 g/mol
Exact Mass377.00
IUPAC Name11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium
SMILESNC1CNC(=O)CNC(=O)CC([C-]=O)NCC1=O.[SH-].[Y]
InChIInChI=1S/C10H15N4O4.H2S.Y/c11-7-2-13-10(18)4-14-9(17)1-6(5-15)12-3-8(7)16;;/h6-7,12H,1-4,11H2,(H,13,18)(H,14,17);1H2;/q-1;;/p-1
InChIKeyOJSXOFYHPXEDDH-UHFFFAOYSA-M
XLogP-3.69
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 5-3.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

11-amino-7-(oxomethyl)-1,4,8-triazacyclotridecane-3,10,13-trione;yttrium
CID 59917667
12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium
CID 59917672
6-amino-1,4-diazepane-2,5-dione
CID 175997562
11-amino-5,8,12-trioxo-1,4,7-triazacyclotridecane-2-carbothioic S-acid
CID 59917688
7-amino-2-(2-hydroxyacetyl)-1,4-diazonane-5,8-dione
CID 59148307
8-amino-1,4-diazonane-2,5-dione
CID 20847830
1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 71356739
11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid
CID 59917668
(4R)-4-aminopyrrolidin-2-one;dihydrochloride
CID 121000296
bis(aziridin-2-one);bis(4,6-dimethylazepan-2-one)
CID 158411276
(5S)-5-ethylpiperazin-2-one
CID 93005355
4-hydroxypyrrolidin-2-one;propane
CID 169229949

Frequently Asked Questions

What is the IUPAC name of 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium?
The IUPAC name of 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium (CID 59917702) is 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium.
What is the SMILES notation for 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium?
The canonical SMILES for 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium is NC1CNC(=O)CNC(=O)CC([C-]=O)NCC1=O.[SH-].[Y].
What is the InChIKey of 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium?
The InChIKey is OJSXOFYHPXEDDH-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N4O4.H2S.Y/c11-7-2-13-10(18)4-14-9(17)1-6(5-15)12-3-8(7)16;;/h6-7,12H,1-4,11H2,(H,13,18)(H,14,17);1H2;/q-1;;/p-1.
What are the key properties of 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium?
11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium has a molecular weight of 377.24 g/mol, XLogP of -3.69, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium is sourced from PubChem (CID 59917702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).