4-methyl-4-prop-2-enylmorpholin-4-ium chloride

C8H16ClNO — CID 66908141

IUPAC4-methyl-4-prop-2-enylmorpholin-4-ium chloride
SMILESC=CC[N+]1(C)CCOCC1.[Cl-]
InChIInChI=1S/C8H16NO.ClH/c1-3-4-9(2)5-7-10-8-6-9;/h3H,1,4-8H2,2H3;1H/q+1;/p-1
InChIKeyDMXSFMWEZWVLDU-UHFFFAOYSA-M
MW177.67 g/mol
LogP-2.35
Rot. Bonds2

About 4-methyl-4-prop-2-enylmorpholin-4-ium chloride

4-methyl-4-prop-2-enylmorpholin-4-ium chloride (PubChem CID 66908141) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is 4-methyl-4-prop-2-enylmorpholin-4-ium chloride.

Molecular Properties

Compound Name4-methyl-4-prop-2-enylmorpholin-4-ium chloride
PubChem CID66908141
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name4-methyl-4-prop-2-enylmorpholin-4-ium chloride
SMILESC=CC[N+]1(C)CCOCC1.[Cl-]
InChIInChI=1S/C8H16NO.ClH/c1-3-4-9(2)5-7-10-8-6-9;/h3H,1,4-8H2,2H3;1H/q+1;/p-1
InChIKeyDMXSFMWEZWVLDU-UHFFFAOYSA-M
XLogP-2.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 5-2.35
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 4-methyl-4-prop-2-enylmorpholin-4-ium chloride?
The IUPAC name of 4-methyl-4-prop-2-enylmorpholin-4-ium chloride (CID 66908141) is 4-methyl-4-prop-2-enylmorpholin-4-ium chloride.
What is the SMILES notation for 4-methyl-4-prop-2-enylmorpholin-4-ium chloride?
The canonical SMILES for 4-methyl-4-prop-2-enylmorpholin-4-ium chloride is C=CC[N+]1(C)CCOCC1.[Cl-].
What is the InChIKey of 4-methyl-4-prop-2-enylmorpholin-4-ium chloride?
The InChIKey is DMXSFMWEZWVLDU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.ClH/c1-3-4-9(2)5-7-10-8-6-9;/h3H,1,4-8H2,2H3;1H/q+1;/p-1.
What are the key properties of 4-methyl-4-prop-2-enylmorpholin-4-ium chloride?
4-methyl-4-prop-2-enylmorpholin-4-ium chloride has a molecular weight of 177.67 g/mol, XLogP of -2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-prop-2-enylmorpholin-4-ium chloride is sourced from PubChem (CID 66908141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).