1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium

C21H36NO2Y+ — CID 160824149

IUPAC1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium
SMILESCCCCOc1ccc(OCCC[N+]2(C)CCCCCCC2)cc1.[Y]
InChIInChI=1S/C21H36NO2.Y/c1-3-4-18-23-20-11-13-21(14-12-20)24-19-10-17-22(2)15-8-6-5-7-9-16-22;/h11-14H,3-10,15-19H2,1-2H3;/q+1;
InChIKeyBNAWUQPTQISDJL-UHFFFAOYSA-N
MW423.43 g/mol
LogP5.04
Rot. Bonds9

About 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium

1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium (PubChem CID 160824149) has the molecular formula C21H36NO2Y+ and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium.

Molecular Properties

Compound Name1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium
PubChem CID160824149
Molecular FormulaC21H36NO2Y+
Molecular Weight423.43 g/mol
Exact Mass423.18
IUPAC Name1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium
SMILESCCCCOc1ccc(OCCC[N+]2(C)CCCCCCC2)cc1.[Y]
InChIInChI=1S/C21H36NO2.Y/c1-3-4-18-23-20-11-13-21(14-12-20)24-19-10-17-22(2)15-8-6-5-7-9-16-22;/h11-14H,3-10,15-19H2,1-2H3;/q+1;
InChIKeyBNAWUQPTQISDJL-UHFFFAOYSA-N
XLogP5.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.43
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium?
The IUPAC name of 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium (CID 160824149) is 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium.
What is the SMILES notation for 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium?
The canonical SMILES for 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium is CCCCOc1ccc(OCCC[N+]2(C)CCCCCCC2)cc1.[Y].
What is the InChIKey of 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium?
The InChIKey is BNAWUQPTQISDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36NO2.Y/c1-3-4-18-23-20-11-13-21(14-12-20)24-19-10-17-22(2)15-8-6-5-7-9-16-22;/h11-14H,3-10,15-19H2,1-2H3;/q+1;.
What are the key properties of 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium?
1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium has a molecular weight of 423.43 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium is sourced from PubChem (CID 160824149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).