bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate

C10H30N5NiO5+3 — CID 54601041

IUPACbis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate
SMILESCC([OH2+])CNCCN.CC([OH2+])CNCCN.O=[N+]([O-])[O-].[Ni+2]
InChIInChI=1S/2C5H14N2O.NO3.Ni/c2*1-5(8)4-7-3-2-6;2-1(3)4;/h2*5,7-8H,2-4,6H2,1H3;;/q;;-1;+2/p+2
InChIKeyUGMSQAXGHXCHSK-UHFFFAOYSA-P
MW359.07 g/mol
LogP-2.95
Rot. Bonds8

About bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate

bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate (PubChem CID 54601041) has the molecular formula C10H30N5NiO5+3 and a molecular weight of 359.07 g/mol. Its IUPAC name is bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate.

Molecular Properties

Compound Namebis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate
PubChem CID54601041
Molecular FormulaC10H30N5NiO5+3
Molecular Weight359.07 g/mol
Exact Mass358.16
IUPAC Namebis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate
SMILESCC([OH2+])CNCCN.CC([OH2+])CNCCN.O=[N+]([O-])[O-].[Ni+2]
InChIInChI=1S/2C5H14N2O.NO3.Ni/c2*1-5(8)4-7-3-2-6;2-1(3)4;/h2*5,7-8H,2-4,6H2,1H3;;/q;;-1;+2/p+2
InChIKeyUGMSQAXGHXCHSK-UHFFFAOYSA-P
XLogP-2.95
TPSA188.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.07
LogP ≤ 5-2.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate?
The IUPAC name of bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate (CID 54601041) is bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate.
What is the SMILES notation for bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate?
The canonical SMILES for bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate is CC([OH2+])CNCCN.CC([OH2+])CNCCN.O=[N+]([O-])[O-].[Ni+2].
What is the InChIKey of bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate?
The InChIKey is UGMSQAXGHXCHSK-UHFFFAOYSA-P. The full InChI is InChI=1S/2C5H14N2O.NO3.Ni/c2*1-5(8)4-7-3-2-6;2-1(3)4;/h2*5,7-8H,2-4,6H2,1H3;;/q;;-1;+2/p+2.
What are the key properties of bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate?
bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate has a molecular weight of 359.07 g/mol, XLogP of -2.95, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(2-aminoethylamino)propan-2-yloxidanium);nickel(2+);nitrate is sourced from PubChem (CID 54601041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).