acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate

C20H24N4NiO3 — CID 139261107

IUPACacetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate
SMILESCC(=O)O.O.[Ni].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C18H18N4.C2H4O2.Ni.H2O/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-2(3)4;;/h1-12H,13-15H2;1H3,(H,3,4);;1H2
InChIKeyHOUDASCINBFGBY-UHFFFAOYSA-N
MW427.13 g/mol
LogP2.34
Rot. Bonds6

About acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate

acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate (PubChem CID 139261107) has the molecular formula C20H24N4NiO3 and a molecular weight of 427.13 g/mol. Its IUPAC name is acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate.

Molecular Properties

Compound Nameacetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate
PubChem CID139261107
Molecular FormulaC20H24N4NiO3
Molecular Weight427.13 g/mol
Exact Mass426.12
IUPAC Nameacetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate
SMILESCC(=O)O.O.[Ni].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1
InChIInChI=1S/C18H18N4.C2H4O2.Ni.H2O/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-2(3)4;;/h1-12H,13-15H2;1H3,(H,3,4);;1H2
InChIKeyHOUDASCINBFGBY-UHFFFAOYSA-N
XLogP2.34
TPSA110.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.13
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate?
The IUPAC name of acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate (CID 139261107) is acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate.
What is the SMILES notation for acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate?
The canonical SMILES for acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate is CC(=O)O.O.[Ni].c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1.
What is the InChIKey of acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate?
The InChIKey is HOUDASCINBFGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4.C2H4O2.Ni.H2O/c1-4-10-19-16(7-1)13-22(14-17-8-2-5-11-20-17)15-18-9-3-6-12-21-18;1-2(3)4;;/h1-12H,13-15H2;1H3,(H,3,4);;1H2.
What are the key properties of acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate?
acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate has a molecular weight of 427.13 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;nickel;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine;hydrate is sourced from PubChem (CID 139261107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).