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

C19H32NO3Y+ — CID 160919198

IUPAC4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium
SMILESCCCCOc1ccc(OCCC[N+]2(CC)CCOCC2)cc1.[Y]
InChIInChI=1S/C19H32NO3.Y/c1-3-5-14-22-18-7-9-19(10-8-18)23-15-6-11-20(4-2)12-16-21-17-13-20;/h7-10H,3-6,11-17H2,1-2H3;/q+1;
InChIKeyWTVFQFAZCKUTNH-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.50
Rot. Bonds10

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

4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium (PubChem CID 160919198) has the molecular formula C19H32NO3Y+ and a molecular weight of 411.38 g/mol. Its IUPAC name is 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium.

Molecular Properties

Compound Name4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium
PubChem CID160919198
Molecular FormulaC19H32NO3Y+
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium
SMILESCCCCOc1ccc(OCCC[N+]2(CC)CCOCC2)cc1.[Y]
InChIInChI=1S/C19H32NO3.Y/c1-3-5-14-22-18-7-9-19(10-8-18)23-15-6-11-20(4-2)12-16-21-17-13-20;/h7-10H,3-6,11-17H2,1-2H3;/q+1;
InChIKeyWTVFQFAZCKUTNH-UHFFFAOYSA-N
XLogP3.50
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-ethyl-4-[2-[4-[(2E,4E)-4-[4-[2-(4-ethylmorpholin-4-ium-4-yl)ethoxy]phenyl]hexa-2,4-dien-3-yl]phenoxy]ethyl]morpholin-4-ium dibromide
CID 6446437
4-ethyl-4-[4-[4-(4-ethylmorpholin-4-ium-4-yl)butoxy]butyl]morpholin-4-ium
CID 118941090
1-[3-(4-butoxyphenoxy)propyl]-1-methylazocan-1-ium;yttrium
CID 160824149
4-benzyl-4-butylmorpholin-4-ium bromide
CID 13198103
1,4-dipentoxybenzene
CID 18314717
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[4-[4-[(4-butoxyphenyl)diazenyl]phenyl]piperazin-1-yl]phenyl]diazene
CID 139387004
4-butyl-4-[2-(2-methoxyethoxy)ethyl]morpholin-4-ium
CID 154509594
(4-butoxyphenyl)-(oxan-4-yl)methanol
CID 105097491

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium?
The IUPAC name of 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium (CID 160919198) is 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium.
What is the SMILES notation for 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium?
The canonical SMILES for 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium is CCCCOc1ccc(OCCC[N+]2(CC)CCOCC2)cc1.[Y].
What is the InChIKey of 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium?
The InChIKey is WTVFQFAZCKUTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO3.Y/c1-3-5-14-22-18-7-9-19(10-8-18)23-15-6-11-20(4-2)12-16-21-17-13-20;/h7-10H,3-6,11-17H2,1-2H3;/q+1;.
What are the key properties of 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium?
4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium has a molecular weight of 411.38 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butoxyphenoxy)propyl]-4-ethylmorpholin-4-ium;yttrium is sourced from PubChem (CID 160919198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).