bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel

C20H26N2NiO4 — CID 5475144

IUPACbis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESO=C1C=CC=C/C1=C/NCCCO.O=C1C=CC=C/C1=C/NCCCO.[Ni]
InChIInChI=1S/2C10H13NO2.Ni/c2*12-7-3-6-11-8-9-4-1-2-5-10(9)13;/h2*1-2,4-5,8,11-12H,3,6-7H2;/b2*9-8-;
InChIKeyZOLRHYCBNKNZGC-YJMDFNLSSA-N
MW417.13 g/mol
LogP1.07
Rot. Bonds8

About bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel

bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel (PubChem CID 5475144) has the molecular formula C20H26N2NiO4 and a molecular weight of 417.13 g/mol. Its IUPAC name is bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel.

Molecular Properties

Compound Namebis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
PubChem CID5475144
Molecular FormulaC20H26N2NiO4
Molecular Weight417.13 g/mol
Exact Mass416.12
IUPAC Namebis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel
SMILESO=C1C=CC=C/C1=C/NCCCO.O=C1C=CC=C/C1=C/NCCCO.[Ni]
InChIInChI=1S/2C10H13NO2.Ni/c2*12-7-3-6-11-8-9-4-1-2-5-10(9)13;/h2*1-2,4-5,8,11-12H,3,6-7H2;/b2*9-8-;
InChIKeyZOLRHYCBNKNZGC-YJMDFNLSSA-N
XLogP1.07
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.13
LogP ≤ 51.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The IUPAC name of bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel (CID 5475144) is bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel.
What is the SMILES notation for bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The canonical SMILES for bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel is O=C1C=CC=C/C1=C/NCCCO.O=C1C=CC=C/C1=C/NCCCO.[Ni].
What is the InChIKey of bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
The InChIKey is ZOLRHYCBNKNZGC-YJMDFNLSSA-N. The full InChI is InChI=1S/2C10H13NO2.Ni/c2*12-7-3-6-11-8-9-4-1-2-5-10(9)13;/h2*1-2,4-5,8,11-12H,3,6-7H2;/b2*9-8-;.
What are the key properties of bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel?
bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel has a molecular weight of 417.13 g/mol, XLogP of 1.07, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6Z)-6-[(3-hydroxypropylamino)methylidene]cyclohexa-2,4-dien-1-one);nickel is sourced from PubChem (CID 5475144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).