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

C26H39N2O2Y+ — CID 157178526

IUPAC2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
SMILESCCC(C(=O)Nc1c(C)cc(OC)cc1C)[N+]1(CC)CCCC1.Cc1ccccc1.[Y]
InChIInChI=1S/C19H30N2O2.C7H8.Y/c1-6-17(21(7-2)10-8-9-11-21)19(22)20-18-14(3)12-16(23-5)13-15(18)4;1-7-5-3-2-4-6-7;/h12-13,17H,6-11H2,1-5H3;2-6H,1H3;/p+1
InChIKeySOZJWVCVUFCRSR-UHFFFAOYSA-O
MW500.52 g/mol
LogP5.65
Rot. Bonds6

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

2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium (PubChem CID 157178526) has the molecular formula C26H39N2O2Y+ and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium.

Molecular Properties

Compound Name2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
PubChem CID157178526
Molecular FormulaC26H39N2O2Y+
Molecular Weight500.52 g/mol
Exact Mass500.21
IUPAC Name2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium
SMILESCCC(C(=O)Nc1c(C)cc(OC)cc1C)[N+]1(CC)CCCC1.Cc1ccccc1.[Y]
InChIInChI=1S/C19H30N2O2.C7H8.Y/c1-6-17(21(7-2)10-8-9-11-21)19(22)20-18-14(3)12-16(23-5)13-15(18)4;1-7-5-3-2-4-6-7;/h12-13,17H,6-11H2,1-5H3;2-6H,1H3;/p+1
InChIKeySOZJWVCVUFCRSR-UHFFFAOYSA-O
XLogP5.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-ethylazepan-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 161469239
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-fluoro-2,6-dimethylphenyl)butanamide;toluene;yttrium
CID 158460729
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide;yttrium
CID 161000535
2-(1-ethylpiperidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)propanamide
CID 160537356
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-isocyano-2,6-dimethylphenyl)butanamide;yttrium
CID 161223193
2-(1-benzylpiperidin-1-ium-1-yl)-N-(2,4,6-trimethylphenyl)butanamide bromide
CID 155100270
ethyl 2-[2-(1-ethylpiperidin-1-ium-1-yl)butanoylamino]-3,5-dimethylbenzoate
CID 157472400
N-(2,6-dimethylphenyl)-2-[1-[(2-methoxyphenyl)methyl]piperidin-1-ium-1-yl]butanamide
CID 155100164
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)butanoylamino]-5-isocyano-3-methylbenzoate
CID 159934084
methyl 2-[2-(1-ethylpyrrolidin-1-ium-1-yl)pentanoylamino]-3,5-dimethylbenzoate
CID 157148530
ethyl 5-methoxy-3-methyl-2-[2-[1-(2-oxo-2-phenylmethoxyethyl)azepan-1-ium-1-yl]pentanoylamino]benzoate
CID 170269780
2-(1-ethylazepan-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)acetamide;yttrium
CID 158013703

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium?
The IUPAC name of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium (CID 157178526) is 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium.
What is the SMILES notation for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium?
The canonical SMILES for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium is CCC(C(=O)Nc1c(C)cc(OC)cc1C)[N+]1(CC)CCCC1.Cc1ccccc1.[Y].
What is the InChIKey of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium?
The InChIKey is SOZJWVCVUFCRSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N2O2.C7H8.Y/c1-6-17(21(7-2)10-8-9-11-21)19(22)20-18-14(3)12-16(23-5)13-15(18)4;1-7-5-3-2-4-6-7;/h12-13,17H,6-11H2,1-5H3;2-6H,1H3;/p+1.
What are the key properties of 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium?
2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium has a molecular weight of 500.52 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrrolidin-1-ium-1-yl)-N-(4-methoxy-2,6-dimethylphenyl)butanamide;toluene;yttrium is sourced from PubChem (CID 157178526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).