1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide

C35H57IN2O2 — CID 158814047

IUPAC1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide
SMILESC.C.Cc1cccc(C)c1CC(=O)C(C)N1CCCC1.Cc1cccc(C)c1CC(=O)C(C)[N+]1(C)CCCC1.[I-]
InChIInChI=1S/C17H26NO.C16H23NO.2CH4.HI/c1-13-8-7-9-14(2)16(13)12-17(19)15(3)18(4)10-5-6-11-18;1-12-7-6-8-13(2)15(12)11-16(18)14(3)17-9-4-5-10-17;;;/h7-9,15H,5-6,10-12H2,1-4H3;6-8,14H,4-5,9-11H2,1-3H3;2*1H4;1H/q+1;;;;/p-1
InChIKeyCCQFLJKVQOYDTF-UHFFFAOYSA-M
MW664.76 g/mol
LogP4.22
Rot. Bonds8

About 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide

1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide (PubChem CID 158814047) has the molecular formula C35H57IN2O2 and a molecular weight of 664.76 g/mol. Its IUPAC name is 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide.

Molecular Properties

Compound Name1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide
PubChem CID158814047
Molecular FormulaC35H57IN2O2
Molecular Weight664.76 g/mol
Exact Mass664.35
IUPAC Name1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide
SMILESC.C.Cc1cccc(C)c1CC(=O)C(C)N1CCCC1.Cc1cccc(C)c1CC(=O)C(C)[N+]1(C)CCCC1.[I-]
InChIInChI=1S/C17H26NO.C16H23NO.2CH4.HI/c1-13-8-7-9-14(2)16(13)12-17(19)15(3)18(4)10-5-6-11-18;1-12-7-6-8-13(2)15(12)11-16(18)14(3)17-9-4-5-10-17;;;/h7-9,15H,5-6,10-12H2,1-4H3;6-8,14H,4-5,9-11H2,1-3H3;2*1H4;1H/q+1;;;;/p-1
InChIKeyCCQFLJKVQOYDTF-UHFFFAOYSA-M
XLogP4.22
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.76
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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3-bromo-1-(2,6-dimethylphenyl)pentan-2-one;cyclohexane;1-(2,6-dimethylphenyl)-3-piperidin-1-ylpentan-2-one;methane
CID 163866022
chlorosilver;bis(1-(2,6-dimethylphenyl)-3-(1-ethylpyrrolidin-1-ium-1-yl)pentan-2-one);methane;chloride;iodide;hydrate
CID 159806132
1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 137331652
2-(2,6-dimethylphenyl)-1-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanone;2-(2,6-dimethylphenyl)-1-(1-methylpyrrolidin-2-yl)ethanone;methane;iodide
CID 163716249
1-cyclopropyl-3-(2,6-dimethylphenyl)-1-hydroxypropan-2-one
CID 103455788
(2R)-2-(azepan-1-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
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1-cyclohexyl-3-(2,6-dimethylphenyl)-1-methoxypropan-2-one
CID 116751104
3-bromo-1-(2,6-dimethylphenyl)pentan-2-one
CID 158205017
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(2,6-dimethylphenyl)ethanone
CID 115792612
1-[1-[(2-methylphenyl)methylamino]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide?
The IUPAC name of 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide (CID 158814047) is 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide.
What is the SMILES notation for 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide?
The canonical SMILES for 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide is C.C.Cc1cccc(C)c1CC(=O)C(C)N1CCCC1.Cc1cccc(C)c1CC(=O)C(C)[N+]1(C)CCCC1.[I-].
What is the InChIKey of 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide?
The InChIKey is CCQFLJKVQOYDTF-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H26NO.C16H23NO.2CH4.HI/c1-13-8-7-9-14(2)16(13)12-17(19)15(3)18(4)10-5-6-11-18;1-12-7-6-8-13(2)15(12)11-16(18)14(3)17-9-4-5-10-17;;;/h7-9,15H,5-6,10-12H2,1-4H3;6-8,14H,4-5,9-11H2,1-3H3;2*1H4;1H/q+1;;;;/p-1.
What are the key properties of 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide?
1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide has a molecular weight of 664.76 g/mol, XLogP of 4.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylphenyl)-3-(1-methylpyrrolidin-1-ium-1-yl)butan-2-one;1-(2,6-dimethylphenyl)-3-pyrrolidin-1-ylbutan-2-one;methane;iodide is sourced from PubChem (CID 158814047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).