actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane

C37H78AcN2O7 — CID 159051336

IUPACactinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane
SMILESCC.CC.CC.CC.CCOC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.CO.[Ac].c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H11NO2.2C3H8O.4C2H6.CH4O.Ac/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;2*1-3-4-2;5*1-2;/h2*1-6H;2*4H2,1-3H3;2*3H2,1-2H3;4*1-2H3;2H,1H3;
InChIKeyJXHOHOMXEASCGU-UHFFFAOYSA-N
MW890.04 g/mol
LogP9.80
Rot. Bonds4

About actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane

actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane (PubChem CID 159051336) has the molecular formula C37H78AcN2O7 and a molecular weight of 890.04 g/mol. Its IUPAC name is actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane.

Molecular Properties

Compound Nameactinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane
PubChem CID159051336
Molecular FormulaC37H78AcN2O7
Molecular Weight890.04 g/mol
Exact Mass889.61
IUPAC Nameactinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane
SMILESCC.CC.CC.CC.CCOC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.CO.[Ac].c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H11NO2.2C3H8O.4C2H6.CH4O.Ac/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;2*1-3-4-2;5*1-2;/h2*1-6H;2*4H2,1-3H3;2*3H2,1-2H3;4*1-2H3;2H,1H3;
InChIKeyJXHOHOMXEASCGU-UHFFFAOYSA-N
XLogP9.80
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.04
LogP ≤ 59.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane?
The IUPAC name of actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane (CID 159051336) is actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane.
What is the SMILES notation for actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane?
The canonical SMILES for actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane is CC.CC.CC.CC.CCOC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.CO.[Ac].c1ccccc1.c1ccccc1.
What is the InChIKey of actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane?
The InChIKey is JXHOHOMXEASCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C5H11NO2.2C3H8O.4C2H6.CH4O.Ac/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;2*1-3-4-2;5*1-2;/h2*1-6H;2*4H2,1-3H3;2*3H2,1-2H3;4*1-2H3;2H,1H3;.
What are the key properties of actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane?
actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane has a molecular weight of 890.04 g/mol, XLogP of 9.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane is sourced from PubChem (CID 159051336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).