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

C₃₉H₁₁₄Cl₃N₃ — CID 158034842

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 Name: Chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)
• PubChem CID: 158034842
• Molecular Formula: C₃₉H₁₁₄Cl₃N₃
• Molecular Weight: 731.72 g/mol
• Exact Mass: 729.81
• IUPAC Name: chloroethane;ethane;methane;propan-1-amine;propane;bis(propanenitrile)
• SMILES: C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CC.CCC.CCC.CCC#N.CCC#N.CCCN.CCCl.CCCl.CCCl
• InChI: 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
• InChIKey: FHPVGBUTGWWGRZ-UHFFFAOYSA-N
• XLogP: 19.23
• TPSA: 73.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.72
LogP ≤ 5	19.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 158034842 — identifiers, structure, computed properties (public domain)

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