chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)

C39H114Cl3N3 — CID 158034842

IUPACchloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)
SMILESC.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CCC.CCC.CCC#N.CCC#N.CCCN.CCCl.CCCl.CCCl
InChIInChI=1S/C3H9N.2C3H5N.2C3H8.3C2H5Cl.4C2H6.10CH4/c3*1-2-3-4;2*1-3-2;3*1-2-3;4*1-2;;;;;;;;;;/h2-4H2,1H3;2*2H2,1H3;2*3H2,1-2H3;3*2H2,1H3;4*1-2H3;10*1H4
InChIKeyFHPVGBUTGWWGRZ-UHFFFAOYSA-N
MW731.72 g/mol
LogP19.23
Rot. Bonds1

About chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)

chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile) (PubChem CID 158034842) has the molecular formula C39H114Cl3N3 and a molecular weight of 731.72 g/mol. Its IUPAC name is chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile).

Molecular Properties

Compound Namechloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)
PubChem CID158034842
Molecular FormulaC39H114Cl3N3
Molecular Weight731.72 g/mol
Exact Mass729.81
IUPAC Namechloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)
SMILESC.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CCC.CCC.CCC#N.CCC#N.CCCN.CCCl.CCCl.CCCl
InChIInChI=1S/C3H9N.2C3H5N.2C3H8.3C2H5Cl.4C2H6.10CH4/c3*1-2-3-4;2*1-3-2;3*1-2-3;4*1-2;;;;;;;;;;/h2-4H2,1H3;2*2H2,1H3;2*3H2,1-2H3;3*2H2,1H3;4*1-2H3;10*1H4
InChIKeyFHPVGBUTGWWGRZ-UHFFFAOYSA-N
XLogP19.23
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.72
LogP ≤ 519.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)?
The IUPAC name of chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile) (CID 158034842) is chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile).
What is the SMILES notation for chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)?
The canonical SMILES for chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile) is C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CCC.CCC.CCC#N.CCC#N.CCCN.CCCl.CCCl.CCCl.
What is the InChIKey of chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)?
The InChIKey is FHPVGBUTGWWGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H9N.2C3H5N.2C3H8.3C2H5Cl.4C2H6.10CH4/c3*1-2-3-4;2*1-3-2;3*1-2-3;4*1-2;;;;;;;;;;/h2-4H2,1H3;2*2H2,1H3;2*3H2,1-2H3;3*2H2,1H3;4*1-2H3;10*1H4.
What are the key properties of chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)?
chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile) has a molecular weight of 731.72 g/mol, XLogP of 19.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile) is sourced from PubChem (CID 158034842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).