(2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium

C17H26N3O4+ — CID 91520284

IUPAC(2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium
SMILESCC(C)(C)O[N+](=O)c1ccc(CCOC(=O)N2CCNCC2)cc1
InChIInChI=1S/C17H26N3O4/c1-17(2,3)24-20(22)15-6-4-14(5-7-15)8-13-23-16(21)19-11-9-18-10-12-19/h4-7,18H,8-13H2,1-3H3/q+1
InChIKeyJCUPIZGYZVNTRL-UHFFFAOYSA-N
MW336.41 g/mol
LogP2.41
Rot. Bonds5

About (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium

(2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium (PubChem CID 91520284) has the molecular formula C17H26N3O4+ and a molecular weight of 336.41 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium
PubChem CID91520284
Molecular FormulaC17H26N3O4+
Molecular Weight336.41 g/mol
Exact Mass336.19
IUPAC Name(2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium
SMILESCC(C)(C)O[N+](=O)c1ccc(CCOC(=O)N2CCNCC2)cc1
InChIInChI=1S/C17H26N3O4/c1-17(2,3)24-20(22)15-6-4-14(5-7-15)8-13-23-16(21)19-11-9-18-10-12-19/h4-7,18H,8-13H2,1-3H3/q+1
InChIKeyJCUPIZGYZVNTRL-UHFFFAOYSA-N
XLogP2.41
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium?
The IUPAC name of (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium (CID 91520284) is (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium.
What is the SMILES notation for (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium?
The canonical SMILES for (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium is CC(C)(C)O[N+](=O)c1ccc(CCOC(=O)N2CCNCC2)cc1.
What is the InChIKey of (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium?
The InChIKey is JCUPIZGYZVNTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N3O4/c1-17(2,3)24-20(22)15-6-4-14(5-7-15)8-13-23-16(21)19-11-9-18-10-12-19/h4-7,18H,8-13H2,1-3H3/q+1.
What are the key properties of (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium?
(2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium has a molecular weight of 336.41 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxy-oxo-[4-[2-(piperazine-1-carbonyloxy)ethyl]phenyl]azanium is sourced from PubChem (CID 91520284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).