4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide

C17H28I2N2O — CID 18525

IUPAC4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide
SMILESC[N+]1(CCC[N+]2(C)Cc3ccccc3C2)CCOCC1.[I-].[I-]
InChIInChI=1S/C17H28N2O.2HI/c1-18(10-12-20-13-11-18)8-5-9-19(2)14-16-6-3-4-7-17(16)15-19;;/h3-4,6-7H,5,8-15H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLCGNRGMILDAIBN-UHFFFAOYSA-L
MW530.23 g/mol
LogP-3.98
Rot. Bonds4

About 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide

4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide (PubChem CID 18525) has the molecular formula C17H28I2N2O and a molecular weight of 530.23 g/mol. Its IUPAC name is 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide.

Molecular Properties

Compound Name4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide
PubChem CID18525
Molecular FormulaC17H28I2N2O
Molecular Weight530.23 g/mol
Exact Mass530.03
IUPAC Name4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide
SMILESC[N+]1(CCC[N+]2(C)Cc3ccccc3C2)CCOCC1.[I-].[I-]
InChIInChI=1S/C17H28N2O.2HI/c1-18(10-12-20-13-11-18)8-5-9-19(2)14-16-6-3-4-7-17(16)15-19;;/h3-4,6-7H,5,8-15H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyLCGNRGMILDAIBN-UHFFFAOYSA-L
XLogP-3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.23
LogP ≤ 5-3.98
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'}

Analyze 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide with MolForge

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Related Compounds

cis-4-[3-(4-Pyrrolidin-1-ylmethyl-phenyl)-cyclobutylmethyl]-morpholine
CID 11313056
4-{[4'-(Pyrrolidin-1-ylmethyl)biphenyl-2-yl]methyl}morpholine
CID 72877986
4-((2-Methylphenyl)methyl)morpholine
CID 782962
Isoindoline, 2-(3-morpholinopropyl)-
CID 18524
[2-(Morpholin-4-ylmethyl)phenyl]methanamine
CID 4962390
2-[[3-(Morpholin-4-ylmethyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 71999761
4-[(3S)-1-benzylpyrrolidin-3-yl]morpholine
CID 59079684
4-(2-Ethenylbenzyl)morpholine
CID 6611525
4-(3H-inden-1-yl)morpholine
CID 10998055
Isoquinoline, 1,2,3,4-tetrahydro-2-(2-methoxyethyl)-
CID 11480947
Bis(morpholinomethyl)benzene
CID 13041717
4-(2-Ethylbenzyl)morpholine
CID 57708504

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide?
The IUPAC name of 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide (CID 18525) is 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide.
What is the SMILES notation for 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide?
The canonical SMILES for 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide is C[N+]1(CCC[N+]2(C)Cc3ccccc3C2)CCOCC1.[I-].[I-].
What is the InChIKey of 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide?
The InChIKey is LCGNRGMILDAIBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H28N2O.2HI/c1-18(10-12-20-13-11-18)8-5-9-19(2)14-16-6-3-4-7-17(16)15-19;;/h3-4,6-7H,5,8-15H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide?
4-methyl-4-[3-(2-methyl-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide has a molecular weight of 530.23 g/mol, XLogP of -3.98, 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-1,3-dihydroisoindol-2-ium-2-yl)propyl]morpholin-4-ium diiodide is sourced from PubChem (CID 18525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).