1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium

C27H39FNOY+ — CID 157135763

IUPAC1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium
SMILESCCC(CCCCOc1c(C)cccc1F)[N+]1(Cc2ccccc2)CCCCCC1.[Y]
InChIInChI=1S/C27H39FNO.Y/c1-3-25(17-9-12-21-30-27-23(2)14-13-18-26(27)28)29(19-10-4-5-11-20-29)22-24-15-7-6-8-16-24;/h6-8,13-16,18,25H,3-5,9-12,17,19-22H2,1-2H3;/q+1;
InChIKeyYDQBIXLAWVXYNP-UHFFFAOYSA-N
MW501.52 g/mol
LogP7.05
Rot. Bonds10

About 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium

1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium (PubChem CID 157135763) has the molecular formula C27H39FNOY+ and a molecular weight of 501.52 g/mol. Its IUPAC name is 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium.

Molecular Properties

Compound Name1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium
PubChem CID157135763
Molecular FormulaC27H39FNOY+
Molecular Weight501.52 g/mol
Exact Mass501.21
IUPAC Name1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium
SMILESCCC(CCCCOc1c(C)cccc1F)[N+]1(Cc2ccccc2)CCCCCC1.[Y]
InChIInChI=1S/C27H39FNO.Y/c1-3-25(17-9-12-21-30-27-23(2)14-13-18-26(27)28)29(19-10-4-5-11-20-29)22-24-15-7-6-8-16-24;/h6-8,13-16,18,25H,3-5,9-12,17,19-22H2,1-2H3;/q+1;
InChIKeyYDQBIXLAWVXYNP-UHFFFAOYSA-N
XLogP7.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-1-[2-(2-chloro-6-methylphenoxy)ethyl]azocan-1-ium;yttrium
CID 159089849
1-benzyl-1-[2-[2-methyl-6-(trifluoromethyl)phenoxy]ethyl]azocan-1-ium bromide
CID 161123775
4-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]-1,4-oxazepan-4-ium;yttrium
CID 161144518
4-benzyl-4-[3-(2,6-dimethylphenoxy)propyl]-1,4-oxazepan-4-ium;yttrium
CID 158251887
1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885
methyl 2-[2-(1-benzylazocan-1-ium-1-yl)ethoxy]-3-fluorobenzoate bromide
CID 160771844
1-benzyl-1-[2-(2,6-dimethylphenoxy)ethyl]-4-methoxyazepan-1-ium;yttrium
CID 159977735
6-(2,6-dimethylphenoxy)hexan-3-ol
CID 106802636
6-(2,6-difluorophenoxy)hexan-2-ol
CID 81269753
2-(cyclohexylmethoxy)-1-fluoro-3-methylbenzene
CID 59117163
1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium
CID 160611315
2-[1-[2-(2,6-dimethylphenoxy)ethyl]azepan-1-ium-1-yl]ethyl benzoate;yttrium
CID 158323371

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium?
The IUPAC name of 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium (CID 157135763) is 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium.
What is the SMILES notation for 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium?
The canonical SMILES for 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium is CCC(CCCCOc1c(C)cccc1F)[N+]1(Cc2ccccc2)CCCCCC1.[Y].
What is the InChIKey of 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium?
The InChIKey is YDQBIXLAWVXYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FNO.Y/c1-3-25(17-9-12-21-30-27-23(2)14-13-18-26(27)28)29(19-10-4-5-11-20-29)22-24-15-7-6-8-16-24;/h6-8,13-16,18,25H,3-5,9-12,17,19-22H2,1-2H3;/q+1;.
What are the key properties of 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium?
1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium has a molecular weight of 501.52 g/mol, XLogP of 7.05, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[7-(2-fluoro-6-methylphenoxy)heptan-3-yl]azepan-1-ium;yttrium is sourced from PubChem (CID 157135763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).