3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride

C18H28ClNO3 — CID 44659622

IUPAC3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
SMILESCCCCCOc1ccc(C(=O)CC[NH+]2CCOCC2)cc1.[Cl-]
InChIInChI=1S/C18H27NO3.ClH/c1-2-3-4-13-22-17-7-5-16(6-8-17)18(20)9-10-19-11-14-21-15-12-19;/h5-8H,2-4,9-15H2,1H3;1H
InChIKeyOKCWYYOUWIBKLS-UHFFFAOYSA-N
MW341.88 g/mol
LogP-1.25
Rot. Bonds9

About 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride

3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride (PubChem CID 44659622) has the molecular formula C18H28ClNO3 and a molecular weight of 341.88 g/mol. Its IUPAC name is 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride.

Molecular Properties

Compound Name3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
PubChem CID44659622
Molecular FormulaC18H28ClNO3
Molecular Weight341.88 g/mol
Exact Mass341.18
IUPAC Name3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
SMILESCCCCCOc1ccc(C(=O)CC[NH+]2CCOCC2)cc1.[Cl-]
InChIInChI=1S/C18H27NO3.ClH/c1-2-3-4-13-22-17-7-5-16(6-8-17)18(20)9-10-19-11-14-21-15-12-19;/h5-8H,2-4,9-15H2,1H3;1H
InChIKeyOKCWYYOUWIBKLS-UHFFFAOYSA-N
XLogP-1.25
TPSA39.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-morpholin-4-ium-4-yl-1-(4-propoxyphenyl)propan-1-one
CID 7033556
3-piperidin-1-ium-1-yl-1-(4-propoxyphenyl)propan-1-one
CID 3609295
1-(6-methoxynaphthalen-2-yl)-3-morpholin-4-ium-4-ylpropan-1-one chloride
CID 2748202
3-(azepan-1-ium-1-yl)-1-(4-ethoxyphenyl)propan-1-one
CID 6947222
1-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-4-(4-pentoxyphenyl)butane-1,4-dione
CID 55470812
4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
CID 7379640
2-(4-butoxyphenyl)-4-morpholin-4-ium-4-ylbutan-2-ol
CID 5179668
1-[4-(2-hydroxyethoxy)phenyl]decan-1-one
CID 43833904
2-bromo-1-(4-decoxyphenyl)ethanone
CID 13435454
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride?
The IUPAC name of 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride (CID 44659622) is 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride.
What is the SMILES notation for 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride?
The canonical SMILES for 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride is CCCCCOc1ccc(C(=O)CC[NH+]2CCOCC2)cc1.[Cl-].
What is the InChIKey of 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride?
The InChIKey is OKCWYYOUWIBKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3.ClH/c1-2-3-4-13-22-17-7-5-16(6-8-17)18(20)9-10-19-11-14-21-15-12-19;/h5-8H,2-4,9-15H2,1H3;1H.
What are the key properties of 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride?
3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride has a molecular weight of 341.88 g/mol, XLogP of -1.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride is sourced from PubChem (CID 44659622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).