4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride

C8H16ClNO2 — CID 3016452

IUPAC4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride
SMILESC[N+]1(CC2CO2)CCOCC1.[Cl-]
InChIInChI=1S/C8H16NO2.ClH/c1-9(6-8-7-11-8)2-4-10-5-3-9;/h8H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyJLHFVIHSWVYOFK-UHFFFAOYSA-M
MW193.67 g/mol
LogP-3.13
Rot. Bonds2

About 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride

4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride (PubChem CID 3016452) has the molecular formula C8H16ClNO2 and a molecular weight of 193.67 g/mol. Its IUPAC name is 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride.

Molecular Properties

Compound Name4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride
PubChem CID3016452
Molecular FormulaC8H16ClNO2
Molecular Weight193.67 g/mol
Exact Mass193.09
IUPAC Name4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride
SMILESC[N+]1(CC2CO2)CCOCC1.[Cl-]
InChIInChI=1S/C8H16NO2.ClH/c1-9(6-8-7-11-8)2-4-10-5-3-9;/h8H,2-7H2,1H3;1H/q+1;/p-1
InChIKeyJLHFVIHSWVYOFK-UHFFFAOYSA-M
XLogP-3.13
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.67
LogP ≤ 5-3.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride?
The IUPAC name of 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride (CID 3016452) is 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride.
What is the SMILES notation for 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride?
The canonical SMILES for 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride is C[N+]1(CC2CO2)CCOCC1.[Cl-].
What is the InChIKey of 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride?
The InChIKey is JLHFVIHSWVYOFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO2.ClH/c1-9(6-8-7-11-8)2-4-10-5-3-9;/h8H,2-7H2,1H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride?
4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride has a molecular weight of 193.67 g/mol, XLogP of -3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(oxiran-2-ylmethyl)morpholin-4-ium chloride is sourced from PubChem (CID 3016452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).