4-methyl-4-prop-2-enylmorpholin-4-ium bromide

C8H16BrNO — CID 18617910

IUPAC4-methyl-4-prop-2-enylmorpholin-4-ium bromide
SMILESC=CC[N+]1(C)CCOCC1.[Br-]
InChIInChI=1S/C8H16NO.BrH/c1-3-4-9(2)5-7-10-8-6-9;/h3H,1,4-8H2,2H3;1H/q+1;/p-1
InChIKeyBMFYAYGOIPTVRS-UHFFFAOYSA-M
MW222.13 g/mol
LogP-2.35
Rot. Bonds2

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

4-methyl-4-prop-2-enylmorpholin-4-ium bromide (PubChem CID 18617910) has the molecular formula C8H16BrNO and a molecular weight of 222.13 g/mol. Its IUPAC name is 4-methyl-4-prop-2-enylmorpholin-4-ium bromide.

Molecular Properties

Compound Name4-methyl-4-prop-2-enylmorpholin-4-ium bromide
PubChem CID18617910
Molecular FormulaC8H16BrNO
Molecular Weight222.13 g/mol
Exact Mass221.04
IUPAC Name4-methyl-4-prop-2-enylmorpholin-4-ium bromide
SMILESC=CC[N+]1(C)CCOCC1.[Br-]
InChIInChI=1S/C8H16NO.BrH/c1-3-4-9(2)5-7-10-8-6-9;/h3H,1,4-8H2,2H3;1H/q+1;/p-1
InChIKeyBMFYAYGOIPTVRS-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 ≤ 500222.13
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 bromide?
The IUPAC name of 4-methyl-4-prop-2-enylmorpholin-4-ium bromide (CID 18617910) is 4-methyl-4-prop-2-enylmorpholin-4-ium bromide.
What is the SMILES notation for 4-methyl-4-prop-2-enylmorpholin-4-ium bromide?
The canonical SMILES for 4-methyl-4-prop-2-enylmorpholin-4-ium bromide is C=CC[N+]1(C)CCOCC1.[Br-].
What is the InChIKey of 4-methyl-4-prop-2-enylmorpholin-4-ium bromide?
The InChIKey is BMFYAYGOIPTVRS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H16NO.BrH/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 bromide?
4-methyl-4-prop-2-enylmorpholin-4-ium bromide has a molecular weight of 222.13 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 bromide is sourced from PubChem (CID 18617910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).