1-methyl-4-phenylpiperidin-1-ium iodide

C12H18IN — CID 142626805

IUPAC1-methyl-4-phenylpiperidin-1-ium iodide
SMILESC[NH+]1CCC(c2ccccc2)CC1.[I-]
InChIInChI=1S/C12H17N.HI/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3;1H
InChIKeyBNCPDVFQRKJMIH-UHFFFAOYSA-N
MW303.19 g/mol
LogP-1.92
Rot. Bonds1

About 1-methyl-4-phenylpiperidin-1-ium iodide

1-methyl-4-phenylpiperidin-1-ium iodide (PubChem CID 142626805) has the molecular formula C12H18IN and a molecular weight of 303.19 g/mol. Its IUPAC name is 1-methyl-4-phenylpiperidin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-4-phenylpiperidin-1-ium iodide
PubChem CID142626805
Molecular FormulaC12H18IN
Molecular Weight303.19 g/mol
Exact Mass303.05
IUPAC Name1-methyl-4-phenylpiperidin-1-ium iodide
SMILESC[NH+]1CCC(c2ccccc2)CC1.[I-]
InChIInChI=1S/C12H17N.HI/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3;1H
InChIKeyBNCPDVFQRKJMIH-UHFFFAOYSA-N
XLogP-1.92
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-phenylpiperidin-1-ium bromide
CID 143406575
benzene;cyclopropylbenzene
CID 144638417
4-(4-fluorophenyl)-1-methylazepan-1-ium
CID 144635910
cyclopentylbenzene;iron
CID 158512704
1-[1-(4-phenylcyclohexyl)piperidin-1-ium-4-yl]azepan-1-ium
CID 7283092
CID 159076923
CID 159076923
(1-methyl-4-phenylcyclohexyl)benzene
CID 164683262
cyclohexylbenzene;hydrogen peroxide;hydrate
CID 174910153
1,1-dimethyl-3-phenylsiletane
CID 11332797
4-phenylthiane
CID 601191
methanamine;4-phenylpiperidine
CID 143444696
cyclopropylbenzene;ethylhydrazine
CID 22346635

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylpiperidin-1-ium iodide?
The IUPAC name of 1-methyl-4-phenylpiperidin-1-ium iodide (CID 142626805) is 1-methyl-4-phenylpiperidin-1-ium iodide.
What is the SMILES notation for 1-methyl-4-phenylpiperidin-1-ium iodide?
The canonical SMILES for 1-methyl-4-phenylpiperidin-1-ium iodide is C[NH+]1CCC(c2ccccc2)CC1.[I-].
What is the InChIKey of 1-methyl-4-phenylpiperidin-1-ium iodide?
The InChIKey is BNCPDVFQRKJMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N.HI/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11;/h2-6,12H,7-10H2,1H3;1H.
What are the key properties of 1-methyl-4-phenylpiperidin-1-ium iodide?
1-methyl-4-phenylpiperidin-1-ium iodide has a molecular weight of 303.19 g/mol, XLogP of -1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylpiperidin-1-ium iodide is sourced from PubChem (CID 142626805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).