4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium

C10H18NO+ — CID 89047024

IUPAC4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium
SMILESC=C1C(=C(C)C)OCC[N+]1(C)C
InChIInChI=1S/C10H18NO/c1-8(2)10-9(3)11(4,5)6-7-12-10/h3,6-7H2,1-2,4-5H3/q+1
InChIKeyYZDAMXJZQUKTRF-UHFFFAOYSA-N
MW168.26 g/mol
LogP1.90
Rot. Bonds

About 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium

4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium (PubChem CID 89047024) has the molecular formula C10H18NO+ and a molecular weight of 168.26 g/mol. Its IUPAC name is 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium.

Molecular Properties

Compound Name4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium
PubChem CID89047024
Molecular FormulaC10H18NO+
Molecular Weight168.26 g/mol
Exact Mass168.14
IUPAC Name4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium
SMILESC=C1C(=C(C)C)OCC[N+]1(C)C
InChIInChI=1S/C10H18NO/c1-8(2)10-9(3)11(4,5)6-7-12-10/h3,6-7H2,1-2,4-5H3/q+1
InChIKeyYZDAMXJZQUKTRF-UHFFFAOYSA-N
XLogP1.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium?
The IUPAC name of 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium (CID 89047024) is 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium.
What is the SMILES notation for 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium?
The canonical SMILES for 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium is C=C1C(=C(C)C)OCC[N+]1(C)C.
What is the InChIKey of 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium?
The InChIKey is YZDAMXJZQUKTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO/c1-8(2)10-9(3)11(4,5)6-7-12-10/h3,6-7H2,1-2,4-5H3/q+1.
What are the key properties of 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium?
4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium has a molecular weight of 168.26 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-methylidene-2-propan-2-ylidenemorpholin-4-ium is sourced from PubChem (CID 89047024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).