acetic acid;azane;cerium;propane-1,3-diamine

C11H24CeN3O8-5 — CID 88686634

IUPACacetic acid;azane;cerium;propane-1,3-diamine
SMILESN.N[CH-]CCN.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[Ce]
InChIInChI=1S/C3H9N2.4C2H3O2.Ce.H3N/c4-2-1-3-5;4*1-2(3)4;;/h2H,1,3-5H2;4*1H2,(H,3,4);;1H3/q5*-1;;
InChIKeyONOUGHDRAMXTQX-UHFFFAOYSA-N
MW466.44 g/mol
LogP-0.76
Rot. Bonds2

About acetic acid;azane;cerium;propane-1,3-diamine

acetic acid;azane;cerium;propane-1,3-diamine (PubChem CID 88686634) has the molecular formula C11H24CeN3O8-5 and a molecular weight of 466.44 g/mol. Its IUPAC name is acetic acid;azane;cerium;propane-1,3-diamine.

Molecular Properties

Compound Nameacetic acid;azane;cerium;propane-1,3-diamine
PubChem CID88686634
Molecular FormulaC11H24CeN3O8-5
Molecular Weight466.44 g/mol
Exact Mass466.06
IUPAC Nameacetic acid;azane;cerium;propane-1,3-diamine
SMILESN.N[CH-]CCN.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[Ce]
InChIInChI=1S/C3H9N2.4C2H3O2.Ce.H3N/c4-2-1-3-5;4*1-2(3)4;;/h2H,1,3-5H2;4*1H2,(H,3,4);;1H3/q5*-1;;
InChIKeyONOUGHDRAMXTQX-UHFFFAOYSA-N
XLogP-0.76
TPSA236.24 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.44
LogP ≤ 5-0.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 87275833
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acetic acid;technetium
CID 174659428
azane;bis(butanedioic acid);ethane-1,2-diamine
CID 173216605
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Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;cerium;propane-1,3-diamine?
The IUPAC name of acetic acid;azane;cerium;propane-1,3-diamine (CID 88686634) is acetic acid;azane;cerium;propane-1,3-diamine.
What is the SMILES notation for acetic acid;azane;cerium;propane-1,3-diamine?
The canonical SMILES for acetic acid;azane;cerium;propane-1,3-diamine is N.N[CH-]CCN.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[CH2-]C(=O)O.[Ce].
What is the InChIKey of acetic acid;azane;cerium;propane-1,3-diamine?
The InChIKey is ONOUGHDRAMXTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N2.4C2H3O2.Ce.H3N/c4-2-1-3-5;4*1-2(3)4;;/h2H,1,3-5H2;4*1H2,(H,3,4);;1H3/q5*-1;;.
What are the key properties of acetic acid;azane;cerium;propane-1,3-diamine?
acetic acid;azane;cerium;propane-1,3-diamine has a molecular weight of 466.44 g/mol, XLogP of -0.76, 2 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;cerium;propane-1,3-diamine is sourced from PubChem (CID 88686634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).