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

C41H90N2O6 — CID 162121909

IUPACbenzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane
SMILESCC.CC.CC.CC.CC.CC.CCC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.CO.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H11NO2.C3H8O.C3H8.6C2H6.CH4O/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;1-3-4-2;1-3-2;7*1-2/h2*1-6H;2*4H2,1-3H3;3H2,1-2H3;3H2,1-2H3;6*1-2H3;2H,1H3
InChIKeyZHNGLXJZZCOSRA-UHFFFAOYSA-N
MW707.18 g/mol
LogP12.62
Rot. Bonds3

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

benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane (PubChem CID 162121909) has the molecular formula C41H90N2O6 and a molecular weight of 707.18 g/mol. Its IUPAC name is benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane.

Molecular Properties

Compound Namebenzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane
PubChem CID162121909
Molecular FormulaC41H90N2O6
Molecular Weight707.18 g/mol
Exact Mass706.68
IUPAC Namebenzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane
SMILESCC.CC.CC.CC.CC.CC.CCC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.CO.c1ccccc1.c1ccccc1
InChIInChI=1S/2C6H6.2C5H11NO2.C3H8O.C3H8.6C2H6.CH4O/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;1-3-4-2;1-3-2;7*1-2/h2*1-6H;2*4H2,1-3H3;3H2,1-2H3;3H2,1-2H3;6*1-2H3;2H,1H3
InChIKeyZHNGLXJZZCOSRA-UHFFFAOYSA-N
XLogP12.62
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.18
LogP ≤ 512.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 160157495
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CID 160166449
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CID 160556714
CID 160556714
CID 170690933
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CID 10075653

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane?
The IUPAC name of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane (CID 162121909) is benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane.
What is the SMILES notation for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane?
The canonical SMILES for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane is CC.CC.CC.CC.CC.CC.CCC.CCOC.CCOC(=O)N(C)C.CCOC(=O)N(C)C.CO.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane?
The InChIKey is ZHNGLXJZZCOSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H6.2C5H11NO2.C3H8O.C3H8.6C2H6.CH4O/c2*1-2-4-6-5-3-1;2*1-4-8-5(7)6(2)3;1-3-4-2;1-3-2;7*1-2/h2*1-6H;2*4H2,1-3H3;3H2,1-2H3;3H2,1-2H3;6*1-2H3;2H,1H3.
What are the key properties of benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane?
benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane has a molecular weight of 707.18 g/mol, XLogP of 12.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;bis(ethyl N,N-dimethylcarbamate);methanol;methoxyethane;propane is sourced from PubChem (CID 162121909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).