acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate

C14H30N2NiO6 — CID 5231243

IUPACacetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate
SMILESC1=CC[N-]CC1.C1CC[N-]CC1.CC(=O)O.CC(=O)O.O.O.[Ni+2]
InChIInChI=1S/C5H10N.C5H8N.2C2H4O2.Ni.2H2O/c2*1-2-4-6-5-3-1;2*1-2(3)4;;;/h1-5H2;1-2H,3-5H2;2*1H3,(H,3,4);;2*1H2/q2*-1;;;+2;;
InChIKeySYDTUKGWRMRRPM-UHFFFAOYSA-N
MW381.10 g/mol
LogP1.39
Rot. Bonds

About acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate

acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate (PubChem CID 5231243) has the molecular formula C14H30N2NiO6 and a molecular weight of 381.10 g/mol. Its IUPAC name is acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate.

Molecular Properties

Compound Nameacetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate
PubChem CID5231243
Molecular FormulaC14H30N2NiO6
Molecular Weight381.10 g/mol
Exact Mass380.15
IUPAC Nameacetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate
SMILESC1=CC[N-]CC1.C1CC[N-]CC1.CC(=O)O.CC(=O)O.O.O.[Ni+2]
InChIInChI=1S/C5H10N.C5H8N.2C2H4O2.Ni.2H2O/c2*1-2-4-6-5-3-1;2*1-2(3)4;;;/h1-5H2;1-2H,3-5H2;2*1H3,(H,3,4);;2*1H2/q2*-1;;;+2;;
InChIKeySYDTUKGWRMRRPM-UHFFFAOYSA-N
XLogP1.39
TPSA165.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.10
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate?
The IUPAC name of acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate (CID 5231243) is acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate.
What is the SMILES notation for acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate?
The canonical SMILES for acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate is C1=CC[N-]CC1.C1CC[N-]CC1.CC(=O)O.CC(=O)O.O.O.[Ni+2].
What is the InChIKey of acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate?
The InChIKey is SYDTUKGWRMRRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N.C5H8N.2C2H4O2.Ni.2H2O/c2*1-2-4-6-5-3-1;2*1-2(3)4;;;/h1-5H2;1-2H,3-5H2;2*1H3,(H,3,4);;2*1H2/q2*-1;;;+2;;.
What are the key properties of acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate?
acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate has a molecular weight of 381.10 g/mol, XLogP of 1.39, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,6-dihydro-2H-pyridin-1-ide;nickel(2+);piperidin-1-ide;dihydrate is sourced from PubChem (CID 5231243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).