1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium

C27H40NOY+ — CID 160611315

IUPAC1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium
SMILESCCCCCc1ccc(C)c(OCC[N+]2(Cc3ccccc3)CCCCCC2)c1.[Y]
InChIInChI=1S/C27H40NO.Y/c1-3-4-8-13-25-17-16-24(2)27(22-25)29-21-20-28(18-11-5-6-12-19-28)23-26-14-9-7-10-15-26;/h7,9-10,14-17,22H,3-6,8,11-13,18-21,23H2,1-2H3;/q+1;
InChIKeyGNFGETQFQDIDLY-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.70
Rot. Bonds10

About 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium

1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium (PubChem CID 160611315) has the molecular formula C27H40NOY+ and a molecular weight of 483.53 g/mol. Its IUPAC name is 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium.

Molecular Properties

Compound Name1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium
PubChem CID160611315
Molecular FormulaC27H40NOY+
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium
SMILESCCCCCc1ccc(C)c(OCC[N+]2(Cc3ccccc3)CCCCCC2)c1.[Y]
InChIInChI=1S/C27H40NO.Y/c1-3-4-8-13-25-17-16-24(2)27(22-25)29-21-20-28(18-11-5-6-12-19-28)23-26-14-9-7-10-15-26;/h7,9-10,14-17,22H,3-6,8,11-13,18-21,23H2,1-2H3;/q+1;
InChIKeyGNFGETQFQDIDLY-UHFFFAOYSA-N
XLogP6.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.70
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'}

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Related Compounds

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1,4-dihexadecyl-2-phenoxybenzene
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1,2-dimethyl-4-octylbenzene
CID 14044616

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium?
The IUPAC name of 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium (CID 160611315) is 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium.
What is the SMILES notation for 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium?
The canonical SMILES for 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium is CCCCCc1ccc(C)c(OCC[N+]2(Cc3ccccc3)CCCCCC2)c1.[Y].
What is the InChIKey of 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium?
The InChIKey is GNFGETQFQDIDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40NO.Y/c1-3-4-8-13-25-17-16-24(2)27(22-25)29-21-20-28(18-11-5-6-12-19-28)23-26-14-9-7-10-15-26;/h7,9-10,14-17,22H,3-6,8,11-13,18-21,23H2,1-2H3;/q+1;.
What are the key properties of 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium?
1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium has a molecular weight of 483.53 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[2-(2-methyl-5-pentylphenoxy)ethyl]azepan-1-ium;yttrium is sourced from PubChem (CID 160611315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).