[3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium

C15H22N3O4+ — CID 136851258

IUPAC[3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1ccc(O)c(/C=N/CC(=O)NCC(=O)O)c1
InChIInChI=1S/C15H21N3O4/c1-18(2,3)10-11-4-5-13(19)12(6-11)7-16-8-14(20)17-9-15(21)22/h4-7H,8-10H2,1-3H3,(H2-,16,17,19,20,21,22)/p+1
InChIKeyWMEJSORHADLTMR-UHFFFAOYSA-O
MW308.36 g/mol
LogP0.22
Rot. Bonds7

About [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium

[3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium (PubChem CID 136851258) has the molecular formula C15H22N3O4+ and a molecular weight of 308.36 g/mol. Its IUPAC name is [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium
PubChem CID136851258
Molecular FormulaC15H22N3O4+
Molecular Weight308.36 g/mol
Exact Mass308.16
IUPAC Name[3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium
SMILESC[N+](C)(C)Cc1ccc(O)c(/C=N/CC(=O)NCC(=O)O)c1
InChIInChI=1S/C15H21N3O4/c1-18(2,3)10-11-4-5-13(19)12(6-11)7-16-8-14(20)17-9-15(21)22/h4-7H,8-10H2,1-3H3,(H2-,16,17,19,20,21,22)/p+1
InChIKeyWMEJSORHADLTMR-UHFFFAOYSA-O
XLogP0.22
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium?
The IUPAC name of [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium (CID 136851258) is [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium.
What is the SMILES notation for [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium?
The canonical SMILES for [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium is C[N+](C)(C)Cc1ccc(O)c(/C=N/CC(=O)NCC(=O)O)c1.
What is the InChIKey of [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium?
The InChIKey is WMEJSORHADLTMR-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N3O4/c1-18(2,3)10-11-4-5-13(19)12(6-11)7-16-8-14(20)17-9-15(21)22/h4-7H,8-10H2,1-3H3,(H2-,16,17,19,20,21,22)/p+1.
What are the key properties of [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium?
[3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium has a molecular weight of 308.36 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(carboxymethylamino)-2-oxoethyl]iminomethyl]-4-hydroxyphenyl]methyl-trimethylazanium is sourced from PubChem (CID 136851258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).