bis(2-chloroethyl)-propan-2-ylazanium

C7H16Cl2N+ — CID 20675790

IUPACbis(2-chloroethyl)-propan-2-ylazanium
SMILESCC(C)[NH+](CCCl)CCCl
InChIInChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3/p+1
InChIKeyWAEDMQMDOHQPFL-UHFFFAOYSA-O
MW185.12 g/mol
LogP0.76
Rot. Bonds5

About bis(2-chloroethyl)-propan-2-ylazanium

bis(2-chloroethyl)-propan-2-ylazanium (PubChem CID 20675790) has the molecular formula C7H16Cl2N+ and a molecular weight of 185.12 g/mol. Its IUPAC name is bis(2-chloroethyl)-propan-2-ylazanium.

Molecular Properties

Compound Namebis(2-chloroethyl)-propan-2-ylazanium
PubChem CID20675790
Molecular FormulaC7H16Cl2N+
Molecular Weight185.12 g/mol
Exact Mass184.07
IUPAC Namebis(2-chloroethyl)-propan-2-ylazanium
SMILESCC(C)[NH+](CCCl)CCCl
InChIInChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3/p+1
InChIKeyWAEDMQMDOHQPFL-UHFFFAOYSA-O
XLogP0.76
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.12
LogP ≤ 50.76
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 bis(2-chloroethyl)-propan-2-ylazanium?
The IUPAC name of bis(2-chloroethyl)-propan-2-ylazanium (CID 20675790) is bis(2-chloroethyl)-propan-2-ylazanium.
What is the SMILES notation for bis(2-chloroethyl)-propan-2-ylazanium?
The canonical SMILES for bis(2-chloroethyl)-propan-2-ylazanium is CC(C)[NH+](CCCl)CCCl.
What is the InChIKey of bis(2-chloroethyl)-propan-2-ylazanium?
The InChIKey is WAEDMQMDOHQPFL-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H15Cl2N/c1-7(2)10(5-3-8)6-4-9/h7H,3-6H2,1-2H3/p+1.
What are the key properties of bis(2-chloroethyl)-propan-2-ylazanium?
bis(2-chloroethyl)-propan-2-ylazanium has a molecular weight of 185.12 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl)-propan-2-ylazanium is sourced from PubChem (CID 20675790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).