2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium

C27H40FN2OY+ — CID 161469239

IUPAC2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
SMILESCCC(C(=O)Nc1c(C)cc(F)cc1C)[N+]1(CC)CCCCCC1.Cc1ccccc1.[Y]
InChIInChI=1S/C20H31FN2O.C7H8.Y/c1-5-18(23(6-2)11-9-7-8-10-12-23)20(24)22-19-15(3)13-17(21)14-16(19)4;1-7-5-3-2-4-6-7;/h13-14,18H,5-12H2,1-4H3;2-6H,1H3;/p+1
InChIKeyFBFKFGAAMMRZRA-UHFFFAOYSA-O
MW516.53 g/mol
LogP6.56
Rot. Bonds5

About 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium

2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium (PubChem CID 161469239) has the molecular formula C27H40FN2OY+ and a molecular weight of 516.53 g/mol. Its IUPAC name is 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium.

Molecular Properties

Compound Name2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
PubChem CID161469239
Molecular FormulaC27H40FN2OY+
Molecular Weight516.53 g/mol
Exact Mass516.22
IUPAC Name2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
SMILESCCC(C(=O)Nc1c(C)cc(F)cc1C)[N+]1(CC)CCCCCC1.Cc1ccccc1.[Y]
InChIInChI=1S/C20H31FN2O.C7H8.Y/c1-5-18(23(6-2)11-9-7-8-10-12-23)20(24)22-19-15(3)13-17(21)14-16(19)4;1-7-5-3-2-4-6-7;/h13-14,18H,5-12H2,1-4H3;2-6H,1H3;/p+1
InChIKeyFBFKFGAAMMRZRA-UHFFFAOYSA-O
XLogP6.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.53
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 158460729
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 157178526
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
N-(2,6-dimethylphenyl)-2-[1-[(2-fluorophenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155615028
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)pentanoylamino]-5-fluoro-3-methylbenzoate
CID 157472401
ethane;N-(4-fluoro-2,6-dimethylphenyl)-2-(1-methylpyrrolidin-1-ium-1-yl)pentanamide
CID 155693361
N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155100164
2-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-1-yl]-N-(2,6-dimethylphenyl)butanamide
CID 155615004
bis(N-(2,6-dimethylphenyl)-2-[1-[(3-hydroxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide);carbonate
CID 155100257
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium?
The IUPAC name of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium (CID 161469239) is 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium.
What is the SMILES notation for 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium?
The canonical SMILES for 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium is CCC(C(=O)Nc1c(C)cc(F)cc1C)[N+]1(CC)CCCCCC1.Cc1ccccc1.[Y].
What is the InChIKey of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium?
The InChIKey is FBFKFGAAMMRZRA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H31FN2O.C7H8.Y/c1-5-18(23(6-2)11-9-7-8-10-12-23)20(24)22-19-15(3)13-17(21)14-16(19)4;1-7-5-3-2-4-6-7;/h13-14,18H,5-12H2,1-4H3;2-6H,1H3;/p+1.
What are the key properties of 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium?
2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium has a molecular weight of 516.53 g/mol, XLogP of 6.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium is sourced from PubChem (CID 161469239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).