4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium

C10H22ClN2+ — CID 21254476

IUPAC4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium
SMILESCC[N+]1(CC)CCN(CCCl)CC1
InChIInChI=1S/C10H22ClN2/c1-3-13(4-2)9-7-12(6-5-11)8-10-13/h3-10H2,1-2H3/q+1
InChIKeyPFWMLVBZDVWPKC-UHFFFAOYSA-N
MW205.75 g/mol
LogP1.40
Rot. Bonds4

About 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium

4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium (PubChem CID 21254476) has the molecular formula C10H22ClN2+ and a molecular weight of 205.75 g/mol. Its IUPAC name is 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium.

Molecular Properties

Compound Name4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium
PubChem CID21254476
Molecular FormulaC10H22ClN2+
Molecular Weight205.75 g/mol
Exact Mass205.15
IUPAC Name4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium
SMILESCC[N+]1(CC)CCN(CCCl)CC1
InChIInChI=1S/C10H22ClN2/c1-3-13(4-2)9-7-12(6-5-11)8-10-13/h3-10H2,1-2H3/q+1
InChIKeyPFWMLVBZDVWPKC-UHFFFAOYSA-N
XLogP1.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.75
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium?
The IUPAC name of 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium (CID 21254476) is 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium.
What is the SMILES notation for 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium?
The canonical SMILES for 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium is CC[N+]1(CC)CCN(CCCl)CC1.
What is the InChIKey of 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium?
The InChIKey is PFWMLVBZDVWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClN2/c1-3-13(4-2)9-7-12(6-5-11)8-10-13/h3-10H2,1-2H3/q+1.
What are the key properties of 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium?
4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium has a molecular weight of 205.75 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-1,1-diethylpiperazin-1-ium is sourced from PubChem (CID 21254476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).