2,5-dichloropentylazanium chloride

C5H12Cl3N — CID 3017367

IUPAC2,5-dichloropentylazanium chloride
SMILES[Cl-].[NH3+]CC(Cl)CCCCl
InChIInChI=1S/C5H11Cl2N.ClH/c6-3-1-2-5(7)4-8;/h5H,1-4,8H2;1H
InChIKeyATGSLQBVSZNJMT-UHFFFAOYSA-N
MW192.52 g/mol
LogP-2.14
Rot. Bonds4

About 2,5-dichloropentylazanium chloride

2,5-dichloropentylazanium chloride (PubChem CID 3017367) has the molecular formula C5H12Cl3N and a molecular weight of 192.52 g/mol. Its IUPAC name is 2,5-dichloropentylazanium chloride.

Molecular Properties

Compound Name2,5-dichloropentylazanium chloride
PubChem CID3017367
Molecular FormulaC5H12Cl3N
Molecular Weight192.52 g/mol
Exact Mass191.00
IUPAC Name2,5-dichloropentylazanium chloride
SMILES[Cl-].[NH3+]CC(Cl)CCCCl
InChIInChI=1S/C5H11Cl2N.ClH/c6-3-1-2-5(7)4-8;/h5H,1-4,8H2;1H
InChIKeyATGSLQBVSZNJMT-UHFFFAOYSA-N
XLogP-2.14
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.52
LogP ≤ 5-2.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2,5-dichloropentylazanium chloride?
The IUPAC name of 2,5-dichloropentylazanium chloride (CID 3017367) is 2,5-dichloropentylazanium chloride.
What is the SMILES notation for 2,5-dichloropentylazanium chloride?
The canonical SMILES for 2,5-dichloropentylazanium chloride is [Cl-].[NH3+]CC(Cl)CCCCl.
What is the InChIKey of 2,5-dichloropentylazanium chloride?
The InChIKey is ATGSLQBVSZNJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2N.ClH/c6-3-1-2-5(7)4-8;/h5H,1-4,8H2;1H.
What are the key properties of 2,5-dichloropentylazanium chloride?
2,5-dichloropentylazanium chloride has a molecular weight of 192.52 g/mol, XLogP of -2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloropentylazanium chloride is sourced from PubChem (CID 3017367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).