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

C40H86N2O6 — CID 157103151

IUPACbenzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane
SMILESCC.CC.CC.CC.CC.CC.CCOC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H11NO2.2C3H8O.6C2H6/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;2*1-3-4-2;6*1-2/h2*1-6H;2*4H2,1-3H3;2*3H2,1-2H3;6*1-2H3
InChIKeyAFZPJXBRIUOFEO-UHFFFAOYSA-N
MW691.14 g/mol
LogP12.24
Rot. Bonds4

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

benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane (PubChem CID 157103151) has the molecular formula C40H86N2O6 and a molecular weight of 691.14 g/mol. Its IUPAC name is benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane.

Molecular Properties

Compound Namebenzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane
PubChem CID157103151
Molecular FormulaC40H86N2O6
Molecular Weight691.14 g/mol
Exact Mass690.65
IUPAC Namebenzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane
SMILESCC.CC.CC.CC.CC.CC.CCOC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H11NO2.2C3H8O.6C2H6/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;2*1-3-4-2;6*1-2/h2*1-6H;2*4H2,1-3H3;2*3H2,1-2H3;6*1-2H3
InChIKeyAFZPJXBRIUOFEO-UHFFFAOYSA-N
XLogP12.24
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.14
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane?
The IUPAC name of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane (CID 157103151) is benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane.
What is the SMILES notation for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane?
The canonical SMILES for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane is CC.CC.CC.CC.CC.CC.CCOC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane?
The InChIKey is AFZPJXBRIUOFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C5H11NO2.2C3H8O.6C2H6/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;2*1-3-4-2;6*1-2/h2*1-6H;2*4H2,1-3H3;2*3H2,1-2H3;6*1-2H3.
What are the key properties of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane?
benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane has a molecular weight of 691.14 g/mol, XLogP of 12.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methoxyethane is sourced from PubChem (CID 157103151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).