2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate

C15H19INO5+ — CID 155784758

IUPAC2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate
SMILESCC(=O)Oc1cc(C(=O)OCC[NH+]2CCOCC2)ccc1I
InChIInChI=1S/C15H18INO5/c1-11(18)22-14-10-12(2-3-13(14)16)15(19)21-9-6-17-4-7-20-8-5-17/h2-3,10H,4-9H2,1H3/p+1
InChIKeyNUVIRYBQSMKSOU-UHFFFAOYSA-O
MW420.22 g/mol
LogP0.29
Rot. Bonds5

About 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate

2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate (PubChem CID 155784758) has the molecular formula C15H19INO5+ and a molecular weight of 420.22 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate
PubChem CID155784758
Molecular FormulaC15H19INO5+
Molecular Weight420.22 g/mol
Exact Mass420.03
IUPAC Name2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate
SMILESCC(=O)Oc1cc(C(=O)OCC[NH+]2CCOCC2)ccc1I
InChIInChI=1S/C15H18INO5/c1-11(18)22-14-10-12(2-3-13(14)16)15(19)21-9-6-17-4-7-20-8-5-17/h2-3,10H,4-9H2,1H3/p+1
InChIKeyNUVIRYBQSMKSOU-UHFFFAOYSA-O
XLogP0.29
TPSA66.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.22
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetyloxy-4-iodobenzoyl)oxyethyl-(trifluoromethylsulfonyl)azanide
CID 162466851
2-(2-morpholin-4-ium-4-ylethoxycarbonyl)benzoate
CID 6942487
3-morpholin-4-ium-4-yl-1-(4-pentoxyphenyl)propan-1-one chloride
CID 44659622
1-[4-ethoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethanone
CID 2450170
(3-acetyloxy-4-iodophenyl) benzoate
CID 139721003
butyl 4-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)benzoate
CID 8625065
diethyl 4-(3-morpholin-4-ium-4-ylpropylamino)quinolin-1-ium-3,6-dicarboxylate
CID 7085234
4-[4-(4-morpholin-4-ium-4-ylbutoxy)phenyl]butan-2-one
CID 7379640
4-[2-(2-chloro-5-methylphenoxy)ethyl]morpholin-4-ium
CID 7460466
hydron;2-morpholin-4-ylethyl 3,4-dimethoxybenzoate;chloride
CID 660605
2-morpholin-4-ium-4-ylethyl 3-sulfanylpropanoate
CID 168757856
4-[2-(4-chloro-2-methylphenoxy)ethyl]morpholin-4-ium
CID 7460476

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate?
The IUPAC name of 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate (CID 155784758) is 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate?
The canonical SMILES for 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate is CC(=O)Oc1cc(C(=O)OCC[NH+]2CCOCC2)ccc1I.
What is the InChIKey of 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate?
The InChIKey is NUVIRYBQSMKSOU-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18INO5/c1-11(18)22-14-10-12(2-3-13(14)16)15(19)21-9-6-17-4-7-20-8-5-17/h2-3,10H,4-9H2,1H3/p+1.
What are the key properties of 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate?
2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate has a molecular weight of 420.22 g/mol, XLogP of 0.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethyl 3-acetyloxy-4-iodobenzoate is sourced from PubChem (CID 155784758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).