4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium

C17H32N2O+2 — CID 22760

IUPAC4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium
SMILESC[N+]1(CCC[N+]2(C)CCOCC2)C=C2CCCCC2C1
InChIInChI=1S/C17H32N2O/c1-18(10-12-20-13-11-18)8-5-9-19(2)14-16-6-3-4-7-17(16)15-19/h14,17H,3-13,15H2,1-2H3/q+2
InChIKeyYOGPXLQYVDNZRP-UHFFFAOYSA-N
MW280.46 g/mol
LogP2.39
Rot. Bonds4

About 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium

4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium (PubChem CID 22760) has the molecular formula C17H32N2O+2 and a molecular weight of 280.46 g/mol. Its IUPAC name is 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium.

Molecular Properties

Compound Name4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium
PubChem CID22760
Molecular FormulaC17H32N2O+2
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium
SMILESC[N+]1(CCC[N+]2(C)CCOCC2)C=C2CCCCC2C1
InChIInChI=1S/C17H32N2O/c1-18(10-12-20-13-11-18)8-5-9-19(2)14-16-6-3-4-7-17(16)15-19/h14,17H,3-13,15H2,1-2H3/q+2
InChIKeyYOGPXLQYVDNZRP-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 52.39
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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Related Compounds

Isoindolinium, hexahydro-2-methyl-2-(3-(4-methyl-4-morpholinio)propyl)-, diiodide
CID 22759
4-[(3-Methylidenecyclohexyl)methyl]morpholine
CID 91122288

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium?
The IUPAC name of 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium (CID 22760) is 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium.
What is the SMILES notation for 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium?
The canonical SMILES for 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium is C[N+]1(CCC[N+]2(C)CCOCC2)C=C2CCCCC2C1.
What is the InChIKey of 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium?
The InChIKey is YOGPXLQYVDNZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-18(10-12-20-13-11-18)8-5-9-19(2)14-16-6-3-4-7-17(16)15-19/h14,17H,3-13,15H2,1-2H3/q+2.
What are the key properties of 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium?
4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium has a molecular weight of 280.46 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium is sourced from PubChem (CID 22760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).