1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide

C14H22IN — CID 159342753

IUPAC1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide
SMILESCC[N+]1(Cc2ccccc2C)CCCC1.[I-]
InChIInChI=1S/C14H22N.HI/c1-3-15(10-6-7-11-15)12-14-9-5-4-8-13(14)2;/h4-5,8-9H,3,6-7,10-12H2,1-2H3;1H/q+1;/p-1
InChIKeyLGIJLMDMFCUZCN-UHFFFAOYSA-M
MW331.24 g/mol
LogP0.13
Rot. Bonds3

About 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide

1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide (PubChem CID 159342753) has the molecular formula C14H22IN and a molecular weight of 331.24 g/mol. Its IUPAC name is 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide.

Molecular Properties

Compound Name1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide
PubChem CID159342753
Molecular FormulaC14H22IN
Molecular Weight331.24 g/mol
Exact Mass331.08
IUPAC Name1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide
SMILESCC[N+]1(Cc2ccccc2C)CCCC1.[I-]
InChIInChI=1S/C14H22N.HI/c1-3-15(10-6-7-11-15)12-14-9-5-4-8-13(14)2;/h4-5,8-9H,3,6-7,10-12H2,1-2H3;1H/q+1;/p-1
InChIKeyLGIJLMDMFCUZCN-UHFFFAOYSA-M
XLogP0.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-ethylaziridin-1-ium
CID 23618154
2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide
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1,1-diethylpiperidin-1-ium;methane;iodide
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1-ethyl-2-methylbenzene;1-hydroxy-1-methoxyaziridin-1-ium
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CID 165046421
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CID 165401665
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ethane;1-(ethoxymethyl)-2-methylbenzene
CID 143583110
1-(chloromethyl)-2-methylbenzene
CID 11093
benzene;1,2-diethylbenzene;1,2-xylene
CID 174742983
butane;ethane;1-ethyl-2-methylbenzene;methane
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1-(1-benzylpiperidin-1-ium-1-yl)-3-(2,6-dimethylphenyl)propan-2-one;yttrium
CID 159400657

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide?
The IUPAC name of 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide (CID 159342753) is 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide.
What is the SMILES notation for 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide?
The canonical SMILES for 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide is CC[N+]1(Cc2ccccc2C)CCCC1.[I-].
What is the InChIKey of 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide?
The InChIKey is LGIJLMDMFCUZCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22N.HI/c1-3-15(10-6-7-11-15)12-14-9-5-4-8-13(14)2;/h4-5,8-9H,3,6-7,10-12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide?
1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide has a molecular weight of 331.24 g/mol, XLogP of 0.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(2-methylphenyl)methyl]pyrrolidin-1-ium iodide is sourced from PubChem (CID 159342753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).