1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide

C22H30INO — CID 3025137

IUPAC1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide
SMILESC[N+]1(CCOCC(c2ccccc2)c2ccccc2)CCCCC1.[I-]
InChIInChI=1S/C22H30NO.HI/c1-23(15-9-4-10-16-23)17-18-24-19-22(20-11-5-2-6-12-20)21-13-7-3-8-14-21;/h2-3,5-8,11-14,22H,4,9-10,15-19H2,1H3;1H/q+1;/p-1
InChIKeyKEUHETRBFBMZGH-UHFFFAOYSA-M
MW451.39 g/mol
LogP1.47
Rot. Bonds7

About 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide

1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide (PubChem CID 3025137) has the molecular formula C22H30INO and a molecular weight of 451.39 g/mol. Its IUPAC name is 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide
PubChem CID3025137
Molecular FormulaC22H30INO
Molecular Weight451.39 g/mol
Exact Mass451.14
IUPAC Name1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide
SMILESC[N+]1(CCOCC(c2ccccc2)c2ccccc2)CCCCC1.[I-]
InChIInChI=1S/C22H30NO.HI/c1-23(15-9-4-10-16-23)17-18-24-19-22(20-11-5-2-6-12-20)21-13-7-3-8-14-21;/h2-3,5-8,11-14,22H,4,9-10,15-19H2,1H3;1H/q+1;/p-1
InChIKeyKEUHETRBFBMZGH-UHFFFAOYSA-M
XLogP1.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,3-diphenylpropyl)-1-methylpyrrolidin-1-ium
CID 3031608
1-methyl-1-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]ethyl]piperidin-1-ium diiodide
CID 3048564
1-methyl-1-(2-propoxyethyl)piperidin-1-ium
CID 69235309
4-(1-methylpiperidin-1-ium-1-yl)-2,2-diphenylbutanamide iodide
CID 3088093
5-methyl-1-(1-methylpiperidin-1-ium-1-yl)-4-phenylhexan-3-ol bromide
CID 10619
1-methyl-1-(2-propoxyethyl)pyrrolidin-1-ium
CID 66652664
bis(trimethyl-[2-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]ethyl]azanium) diiodide
CID 21152309
1-[2-[1-(4-methoxyphenyl)-2,2-dimethylpropoxy]ethyl]-1-methylpiperidin-1-ium
CID 3030651
1-methyl-1-(1-phenylpropyl)pyrrolidin-1-ium
CID 87810945
hydroxy-[3-(1-methylpiperidin-1-ium-1-yl)propyl]-diphenylsilane
CID 12518949
1-(2,2-diphenylethoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 51063228
N-[2-(1-methylpyrrolidin-1-ium-1-yl)ethyl]-N-phenylaniline;bromide;hydrate
CID 21126988

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide?
The IUPAC name of 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide (CID 3025137) is 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide.
What is the SMILES notation for 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide?
The canonical SMILES for 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide is C[N+]1(CCOCC(c2ccccc2)c2ccccc2)CCCCC1.[I-].
What is the InChIKey of 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide?
The InChIKey is KEUHETRBFBMZGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H30NO.HI/c1-23(15-9-4-10-16-23)17-18-24-19-22(20-11-5-2-6-12-20)21-13-7-3-8-14-21;/h2-3,5-8,11-14,22H,4,9-10,15-19H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide?
1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide has a molecular weight of 451.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-diphenylethoxy)ethyl]-1-methylpiperidin-1-ium iodide is sourced from PubChem (CID 3025137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).