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

C17H32I2N2O — CID 22759

IUPAC4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide
SMILESC[N+]1(CCC[N+]2(C)CCOCC2)C=C2CCCCC2C1.[I-].[I-]
InChIInChI=1S/C17H32N2O.2HI/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;2*1H/q+2;;/p-2
InChIKeyDBOKICSTEJGKTH-UHFFFAOYSA-L
MW534.26 g/mol
LogP-3.60
Rot. Bonds4

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

4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide (PubChem CID 22759) has the molecular formula C17H32I2N2O and a molecular weight of 534.26 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 diiodide.

Molecular Properties

Compound Name4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide
PubChem CID22759
Molecular FormulaC17H32I2N2O
Molecular Weight534.26 g/mol
Exact Mass534.06
IUPAC Name4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide
SMILESC[N+]1(CCC[N+]2(C)CCOCC2)C=C2CCCCC2C1.[I-].[I-]
InChIInChI=1S/C17H32N2O.2HI/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;2*1H/q+2;;/p-2
InChIKeyDBOKICSTEJGKTH-UHFFFAOYSA-L
XLogP-3.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.26
LogP ≤ 5-3.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide?
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 diiodide (CID 22759) is 4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide.
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 diiodide?
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 diiodide is C[N+]1(CCC[N+]2(C)CCOCC2)C=C2CCCCC2C1.[I-].[I-].
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 diiodide?
The InChIKey is DBOKICSTEJGKTH-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H32N2O.2HI/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;2*1H/q+2;;/p-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 diiodide?
4-methyl-4-[3-(2-methyl-1,4,5,6,7,7a-hexahydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide has a molecular weight of 534.26 g/mol, XLogP of -3.60, 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 diiodide is sourced from PubChem (CID 22759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).