nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate

C34H58N8NiO2 — CID 174574602

IUPACnickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate
SMILESCC(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Ni]
InChIInChI=1S/C34H58N8O2.Ni/c1-17(43)44-25-16-8-15-24-26(25)34-41-32-23-14-7-6-13-22(23)30(39-32)37-28-19-10-3-2-9-18(19)27(35-28)36-29-20-11-4-5-12-21(20)31(38-29)40-33(24)42-34;/h18-42H,2-16H2,1H3;
InChIKeyDUPVENDIMUFGHK-UHFFFAOYSA-N
MW669.58 g/mol
LogP2.14
Rot. Bonds1

About nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate

nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate (PubChem CID 174574602) has the molecular formula C34H58N8NiO2 and a molecular weight of 669.58 g/mol. Its IUPAC name is nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate.

Molecular Properties

Compound Namenickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate
PubChem CID174574602
Molecular FormulaC34H58N8NiO2
Molecular Weight669.58 g/mol
Exact Mass668.40
IUPAC Namenickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate
SMILESCC(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Ni]
InChIInChI=1S/C34H58N8O2.Ni/c1-17(43)44-25-16-8-15-24-26(25)34-41-32-23-14-7-6-13-22(23)30(39-32)37-28-19-10-3-2-9-18(19)27(35-28)36-29-20-11-4-5-12-21(20)31(38-29)40-33(24)42-34;/h18-42H,2-16H2,1H3;
InChIKeyDUPVENDIMUFGHK-UHFFFAOYSA-N
XLogP2.14
TPSA122.54 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.58
LogP ≤ 52.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl octanoate
CID 174350409
alumane;hydroxy-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yloxy)-oxophosphanium
CID 175177199
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl hydrogen sulfite
CID 173372422
CID 173331089
CID 173331089
bis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl)methanone
CID 174259267
gallanyl acetate;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173344238
cobalt;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl methanesulfonate
CID 174523809
[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl] acetate
CID 66824801
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylic acid;rhodium
CID 173461760
2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl sulfite
CID 172995475
5-(2,4-dimethylpentan-3-yloxy)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 174366624
heptakis(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane-5-carboxylate);rhenium
CID 173461347

Frequently Asked Questions

What is the IUPAC name of nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate?
The IUPAC name of nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate (CID 174574602) is nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate.
What is the SMILES notation for nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate?
The canonical SMILES for nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate is CC(=O)OC1CCCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C12)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Ni].
What is the InChIKey of nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate?
The InChIKey is DUPVENDIMUFGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N8O2.Ni/c1-17(43)44-25-16-8-15-24-26(25)34-41-32-23-14-7-6-13-22(23)30(39-32)37-28-19-10-3-2-9-18(19)27(35-28)36-29-20-11-4-5-12-21(20)31(38-29)40-33(24)42-34;/h18-42H,2-16H2,1H3;.
What are the key properties of nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate?
nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate has a molecular weight of 669.58 g/mol, XLogP of 2.14, 1 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl acetate is sourced from PubChem (CID 174574602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).