(E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine

C9H20N3O+ — CID 153348556

IUPAC(E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine
SMILESCC(C)/C=N/N1CC[N+](C)(O)CC1
InChIInChI=1S/C9H20N3O/c1-9(2)8-10-11-4-6-12(3,13)7-5-11/h8-9,13H,4-7H2,1-3H3/q+1/b10-8+
InChIKeyMRTKHXAIFLOHOF-CSKARUKUSA-N
MW186.28 g/mol
LogP0.78
Rot. Bonds2

About (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine

(E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine (PubChem CID 153348556) has the molecular formula C9H20N3O+ and a molecular weight of 186.28 g/mol. Its IUPAC name is (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine.

Molecular Properties

Compound Name(E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine
PubChem CID153348556
Molecular FormulaC9H20N3O+
Molecular Weight186.28 g/mol
Exact Mass186.16
IUPAC Name(E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine
SMILESCC(C)/C=N/N1CC[N+](C)(O)CC1
InChIInChI=1S/C9H20N3O/c1-9(2)8-10-11-4-6-12(3,13)7-5-11/h8-9,13H,4-7H2,1-3H3/q+1/b10-8+
InChIKeyMRTKHXAIFLOHOF-CSKARUKUSA-N
XLogP0.78
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine?
The IUPAC name of (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine (CID 153348556) is (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine.
What is the SMILES notation for (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine?
The canonical SMILES for (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine is CC(C)/C=N/N1CC[N+](C)(O)CC1.
What is the InChIKey of (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine?
The InChIKey is MRTKHXAIFLOHOF-CSKARUKUSA-N. The full InChI is InChI=1S/C9H20N3O/c1-9(2)8-10-11-4-6-12(3,13)7-5-11/h8-9,13H,4-7H2,1-3H3/q+1/b10-8+.
What are the key properties of (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine?
(E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine has a molecular weight of 186.28 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-hydroxy-4-methylpiperazin-4-ium-1-yl)-2-methylpropan-1-imine is sourced from PubChem (CID 153348556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).