acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate

C14H27N4O15Pr — CID 139133690

IUPACacetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate
SMILESCC#N.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OC1CC(O)CC(O)C1.OC1CC(O)CC(O)C1.[Pr+3]
InChIInChI=1S/2C6H12O3.C2H3N.3NO3.Pr/c2*7-4-1-5(8)3-6(9)2-4;1-2-3;3*2-1(3)4;/h2*4-9H,1-3H2;1H3;;;;/q;;;3*-1;+3
InChIKeyDERFBZWZTWDVQT-UHFFFAOYSA-N
MW632.29 g/mol
LogP-1.68
Rot. Bonds

About acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate

acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate (PubChem CID 139133690) has the molecular formula C14H27N4O15Pr and a molecular weight of 632.29 g/mol. Its IUPAC name is acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate.

Molecular Properties

Compound Nameacetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate
PubChem CID139133690
Molecular FormulaC14H27N4O15Pr
Molecular Weight632.29 g/mol
Exact Mass632.05
IUPAC Nameacetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate
SMILESCC#N.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OC1CC(O)CC(O)C1.OC1CC(O)CC(O)C1.[Pr+3]
InChIInChI=1S/2C6H12O3.C2H3N.3NO3.Pr/c2*7-4-1-5(8)3-6(9)2-4;1-2-3;3*2-1(3)4;/h2*4-9H,1-3H2;1H3;;;;/q;;;3*-1;+3
InChIKeyDERFBZWZTWDVQT-UHFFFAOYSA-N
XLogP-1.68
TPSA343.77 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.29
LogP ≤ 5-1.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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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cobalt;nitrate;tetrahydrate
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rhodium(3+);trinitrate;hexahydrate
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Frequently Asked Questions

What is the IUPAC name of acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate?
The IUPAC name of acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate (CID 139133690) is acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate.
What is the SMILES notation for acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate?
The canonical SMILES for acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate is CC#N.O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].OC1CC(O)CC(O)C1.OC1CC(O)CC(O)C1.[Pr+3].
What is the InChIKey of acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate?
The InChIKey is DERFBZWZTWDVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H12O3.C2H3N.3NO3.Pr/c2*7-4-1-5(8)3-6(9)2-4;1-2-3;3*2-1(3)4;/h2*4-9H,1-3H2;1H3;;;;/q;;;3*-1;+3.
What are the key properties of acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate?
acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate has a molecular weight of 632.29 g/mol, XLogP of -1.68, 0 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;bis(cyclohexane-1,3,5-triol);praseodymium(3+);trinitrate is sourced from PubChem (CID 139133690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).