cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate

C12H26CeN5O13 — CID 139143800

IUPACcerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate
SMILESC1COCCOCCNCCOCCOCCN1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3]
InChIInChI=1S/C12H26N2O4.Ce.3NO3/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1;;3*2-1(3)4/h13-14H,1-12H2;;;;/q;+3;3*-1
InChIKeyJZKKIOJVDAJHQJ-UHFFFAOYSA-N
MW588.48 g/mol
LogP-1.47
Rot. Bonds

About cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate

cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate (PubChem CID 139143800) has the molecular formula C12H26CeN5O13 and a molecular weight of 588.48 g/mol. Its IUPAC name is cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate.

Molecular Properties

Compound Namecerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate
PubChem CID139143800
Molecular FormulaC12H26CeN5O13
Molecular Weight588.48 g/mol
Exact Mass588.06
IUPAC Namecerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate
SMILESC1COCCOCCNCCOCCOCCN1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3]
InChIInChI=1S/C12H26N2O4.Ce.3NO3/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1;;3*2-1(3)4/h13-14H,1-12H2;;;;/q;+3;3*-1
InChIKeyJZKKIOJVDAJHQJ-UHFFFAOYSA-N
XLogP-1.47
TPSA259.58 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1,4,7,10-tetraoxa-13,16,19-triazacyclohenicosane
CID 10063702
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morpholine;nitroxyl
CID 160677899
morpholine;sulfane
CID 70348588
sodium morpholine
CID 21469219
morpholine;piperazine
CID 22665942
morpholine;ruthenium(3+)
CID 162097690
CID 87713044
CID 87713044
morpholine;nitrobenzene
CID 118511657

Frequently Asked Questions

What is the IUPAC name of cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate?
The IUPAC name of cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate (CID 139143800) is cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate.
What is the SMILES notation for cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate?
The canonical SMILES for cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate is C1COCCOCCNCCOCCOCCN1.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ce+3].
What is the InChIKey of cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate?
The InChIKey is JZKKIOJVDAJHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O4.Ce.3NO3/c1-5-15-9-10-17-7-3-14-4-8-18-12-11-16-6-2-13-1;;3*2-1(3)4/h13-14H,1-12H2;;;;/q;+3;3*-1.
What are the key properties of cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate?
cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate has a molecular weight of 588.48 g/mol, XLogP of -1.47, 0 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for cerium(3+);1,4,10,13-tetraoxa-7,16-diazacyclooctadecane;trinitrate is sourced from PubChem (CID 139143800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).