4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium

C16H26N2O — CID 158936309

IUPAC4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium
SMILESCC[N+]1([O-])CCN(c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C16H26N2O/c1-5-18(19)12-10-17(11-13-18)15-8-6-14(7-9-15)16(2,3)4/h6-9H,5,10-13H2,1-4H3
InChIKeyZMHGTJRURNGLMA-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.14
Rot. Bonds2

About 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium

4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium (PubChem CID 158936309) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium
PubChem CID158936309
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium
SMILESCC[N+]1([O-])CCN(c2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C16H26N2O/c1-5-18(19)12-10-17(11-13-18)15-8-6-14(7-9-15)16(2,3)4/h6-9H,5,10-13H2,1-4H3
InChIKeyZMHGTJRURNGLMA-UHFFFAOYSA-N
XLogP3.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium?
The IUPAC name of 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium (CID 158936309) is 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium.
What is the SMILES notation for 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium?
The canonical SMILES for 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium is CC[N+]1([O-])CCN(c2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium?
The InChIKey is ZMHGTJRURNGLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-5-18(19)12-10-17(11-13-18)15-8-6-14(7-9-15)16(2,3)4/h6-9H,5,10-13H2,1-4H3.
What are the key properties of 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium?
4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium has a molecular weight of 262.40 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-1-ethyl-1-oxidopiperazin-1-ium is sourced from PubChem (CID 158936309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).