bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate

C20H54BrN6NiO8 — CID 53471170

IUPACbromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate
SMILESC1CNCCOCCOCCNCCNCCNCCOCCOCCNCCN1.O.O.O.O.[Ni]Br
InChIInChI=1S/C20H46N6O4.BrH.Ni.4H2O/c1-5-23-9-13-27-17-18-29-15-11-25-7-3-22-4-8-26-12-16-30-20-19-28-14-10-24-6-2-21-1;;;;;;/h21-26H,1-20H2;1H;;4*1H2/q;;+1;;;;/p-1
InChIKeyCJGILIUKRKFZAF-UHFFFAOYSA-M
MW645.28 g/mol
LogP-4.85
Rot. Bonds

About bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate

bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate (PubChem CID 53471170) has the molecular formula C20H54BrN6NiO8 and a molecular weight of 645.28 g/mol. Its IUPAC name is bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate.

Molecular Properties

Compound Namebromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate
PubChem CID53471170
Molecular FormulaC20H54BrN6NiO8
Molecular Weight645.28 g/mol
Exact Mass643.25
IUPAC Namebromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate
SMILESC1CNCCOCCOCCNCCNCCNCCOCCOCCNCCN1.O.O.O.O.[Ni]Br
InChIInChI=1S/C20H46N6O4.BrH.Ni.4H2O/c1-5-23-9-13-27-17-18-29-15-11-25-7-3-22-4-8-26-12-16-30-20-19-28-14-10-24-6-2-21-1;;;;;;/h21-26H,1-20H2;1H;;4*1H2/q;;+1;;;;/p-1
InChIKeyCJGILIUKRKFZAF-UHFFFAOYSA-M
XLogP-4.85
TPSA235.10 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.28
LogP ≤ 5-4.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate?
The IUPAC name of bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate (CID 53471170) is bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate.
What is the SMILES notation for bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate?
The canonical SMILES for bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate is C1CNCCOCCOCCNCCNCCNCCOCCOCCNCCN1.O.O.O.O.[Ni]Br.
What is the InChIKey of bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate?
The InChIKey is CJGILIUKRKFZAF-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H46N6O4.BrH.Ni.4H2O/c1-5-23-9-13-27-17-18-29-15-11-25-7-3-22-4-8-26-12-16-30-20-19-28-14-10-24-6-2-21-1;;;;;;/h21-26H,1-20H2;1H;;4*1H2/q;;+1;;;;/p-1.
What are the key properties of bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate?
bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate has a molecular weight of 645.28 g/mol, XLogP of -4.85, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bromonickel;1,4,16,19-tetraoxa-7,10,13,22,25,28-hexazacyclotriacontane;tetrahydrate is sourced from PubChem (CID 53471170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).