1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium

C16H25INO+ — CID 2269003

IUPAC1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium
SMILESCC1CC[NH+](CCCCOc2ccccc2I)CC1
InChIInChI=1S/C16H24INO/c1-14-8-11-18(12-9-14)10-4-5-13-19-16-7-3-2-6-15(16)17/h2-3,6-7,14H,4-5,8-13H2,1H3/p+1
InChIKeyWAUJWYIQAULUKE-UHFFFAOYSA-O
MW374.29 g/mol
LogP2.77
Rot. Bonds6

About 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium

1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium (PubChem CID 2269003) has the molecular formula C16H25INO+ and a molecular weight of 374.29 g/mol. Its IUPAC name is 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium.

Molecular Properties

Compound Name1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium
PubChem CID2269003
Molecular FormulaC16H25INO+
Molecular Weight374.29 g/mol
Exact Mass374.10
IUPAC Name1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium
SMILESCC1CC[NH+](CCCCOc2ccccc2I)CC1
InChIInChI=1S/C16H24INO/c1-14-8-11-18(12-9-14)10-4-5-13-19-16-7-3-2-6-15(16)17/h2-3,6-7,14H,4-5,8-13H2,1H3/p+1
InChIKeyWAUJWYIQAULUKE-UHFFFAOYSA-O
XLogP2.77
TPSA13.67 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(4-methylpiperidin-1-ium-1-yl)propoxy]phenyl]methanol
CID 7380355
4-methyl-1-[2-(2-prop-2-enylphenoxy)ethyl]piperidin-1-ium
CID 2297396
1-[4-(3,4-dimethylphenoxy)butyl]-4-methylpiperidin-1-ium
CID 2269412
1-heptoxy-2-iodobenzene
CID 63530624
1-(2-cyclohexylethoxy)-2-iodobenzene
CID 155907429
1-[5-(2-methoxyphenoxy)pentyl]piperidin-1-ium
CID 2304779
1-[5-(2-methylphenoxy)pentyl]piperidin-1-ium
CID 2057428
1-(3-chloropropoxy)-2-iodobenzene
CID 43479699
2-[3-[(3S)-3-methylpiperidin-1-ium-1-yl]propoxy]benzaldehyde
CID 7379355
1-[4-(2-fluorophenoxy)butyl]piperazine-1,4-diium
CID 2194718
(2R,6S)-4-[4-(2-ethoxyphenoxy)butyl]-2,6-dimethylmorpholin-4-ium
CID 2183448
1-(4-naphthalen-1-yloxybutyl)piperidin-1-ium
CID 2057909

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium?
The IUPAC name of 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium (CID 2269003) is 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium.
What is the SMILES notation for 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium?
The canonical SMILES for 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium is CC1CC[NH+](CCCCOc2ccccc2I)CC1.
What is the InChIKey of 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium?
The InChIKey is WAUJWYIQAULUKE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24INO/c1-14-8-11-18(12-9-14)10-4-5-13-19-16-7-3-2-6-15(16)17/h2-3,6-7,14H,4-5,8-13H2,1H3/p+1.
What are the key properties of 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium?
1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium has a molecular weight of 374.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-iodophenoxy)butyl]-4-methylpiperidin-1-ium is sourced from PubChem (CID 2269003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).