1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride

C11H23ClN2 — CID 162407411

IUPAC1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride
SMILESC=CC[N+]1(CC)CCN(CC)CC1.[Cl-]
InChIInChI=1S/C11H23N2.ClH/c1-4-9-13(6-3)10-7-12(5-2)8-11-13;/h4H,1,5-11H2,2-3H3;1H/q+1;/p-1
InChIKeyDLTFMIXMLOWXPK-UHFFFAOYSA-M
MW218.77 g/mol
LogP-1.65
Rot. Bonds4

About 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride

1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride (PubChem CID 162407411) has the molecular formula C11H23ClN2 and a molecular weight of 218.77 g/mol. Its IUPAC name is 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride.

Molecular Properties

Compound Name1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride
PubChem CID162407411
Molecular FormulaC11H23ClN2
Molecular Weight218.77 g/mol
Exact Mass218.15
IUPAC Name1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride
SMILESC=CC[N+]1(CC)CCN(CC)CC1.[Cl-]
InChIInChI=1S/C11H23N2.ClH/c1-4-9-13(6-3)10-7-12(5-2)8-11-13;/h4H,1,5-11H2,2-3H3;1H/q+1;/p-1
InChIKeyDLTFMIXMLOWXPK-UHFFFAOYSA-M
XLogP-1.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.77
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride?
The IUPAC name of 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride (CID 162407411) is 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride.
What is the SMILES notation for 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride?
The canonical SMILES for 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride is C=CC[N+]1(CC)CCN(CC)CC1.[Cl-].
What is the InChIKey of 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride?
The InChIKey is DLTFMIXMLOWXPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H23N2.ClH/c1-4-9-13(6-3)10-7-12(5-2)8-11-13;/h4H,1,5-11H2,2-3H3;1H/q+1;/p-1.
What are the key properties of 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride?
1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride has a molecular weight of 218.77 g/mol, XLogP of -1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-1-prop-2-enylpiperazin-1-ium chloride is sourced from PubChem (CID 162407411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).