12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium

C12H20N4O4SY-2 — CID 59917672

IUPAC12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium
SMILESNC1CCNC(=O)CC(=O)NCCC([C-]=O)NCC1=O.[SH-].[Y]
InChIInChI=1S/C12H19N4O4.H2S.Y/c13-9-2-4-15-12(20)5-11(19)14-3-1-8(7-17)16-6-10(9)18;;/h8-9,16H,1-6,13H2,(H,14,19)(H,15,20);1H2;/q-1;;/p-1
InChIKeySQMNGSJDRYXIJG-UHFFFAOYSA-M
MW405.29 g/mol
LogP-2.91
Rot. Bonds1

About 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium

12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium (PubChem CID 59917672) has the molecular formula C12H20N4O4SY-2 and a molecular weight of 405.29 g/mol. Its IUPAC name is 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium.

Molecular Properties

Compound Name12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium
PubChem CID59917672
Molecular FormulaC12H20N4O4SY-2
Molecular Weight405.29 g/mol
Exact Mass405.03
IUPAC Name12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium
SMILESNC1CCNC(=O)CC(=O)NCCC([C-]=O)NCC1=O.[SH-].[Y]
InChIInChI=1S/C12H19N4O4.H2S.Y/c13-9-2-4-15-12(20)5-11(19)14-3-1-8(7-17)16-6-10(9)18;;/h8-9,16H,1-6,13H2,(H,14,19)(H,15,20);1H2;/q-1;;/p-1
InChIKeySQMNGSJDRYXIJG-UHFFFAOYSA-M
XLogP-2.91
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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
11-amino-7-(oxomethyl)-1,4,8-triazacyclododecane-2,5,10-trione;sulfanide;yttrium
CID 59917702
11-amino-3,10,14-trioxo-1,4,8-triazacyclotetradecane-7-carboxylic acid
CID 59917668
3-aminopyrrolidin-2-one
CID 158709416
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
3-(aminomethyl)pyrrolidin-2-one;hydrochloride
CID 77340123
lithium [(2S)-pyrrolidin-2-yl]methanone
CID 175873779
5-aminoazepan-2-one;ethane
CID 142912069
5-hydroxyazepan-2-one
CID 14609266
6-amino-1,4-diazepane-2,5-dione
CID 175997562
(3R)-2-methylidenepyrrolidin-3-amine
CID 153158082

Frequently Asked Questions

What is the IUPAC name of 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium?
The IUPAC name of 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium (CID 59917672) is 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium.
What is the SMILES notation for 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium?
The canonical SMILES for 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium is NC1CCNC(=O)CC(=O)NCCC([C-]=O)NCC1=O.[SH-].[Y].
What is the InChIKey of 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium?
The InChIKey is SQMNGSJDRYXIJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H19N4O4.H2S.Y/c13-9-2-4-15-12(20)5-11(19)14-3-1-8(7-17)16-6-10(9)18;;/h8-9,16H,1-6,13H2,(H,14,19)(H,15,20);1H2;/q-1;;/p-1.
What are the key properties of 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium?
12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium has a molecular weight of 405.29 g/mol, XLogP of -2.91, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-8-(oxomethyl)-1,5,9-triazacyclotetradecane-2,4,11-trione;sulfanide;yttrium is sourced from PubChem (CID 59917672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).