2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium

C20H42N3O12+ — CID 87369697

About 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium

2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium (PubChem CID 87369697) has the molecular formula C20H42N3O12+ and a molecular weight of 516.57 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium.

Molecular Properties

• Compound Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium
• PubChem CID: 87369697
• Molecular Formula: C20H42N3O12+
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.28
• IUPAC Name: 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium
• SMILES: CCO.C[N+](C)(C)CCO.O=C(O)CN(CCN(CC(=O)O)CC(=O)OCC(O)CO)CC(=O)O
• InChI: InChI=1S/C13H22N2O10.C5H14NO.C2H6O/c16-7-9(17)8-25-13(24)6-15(5-12(22)23)2-1-14(3-10(18)19)4-11(20)21;1-6(2,3)4-5-7;1-2-3/h9,16-17H,1-8H2,(H,18,19)(H,20,21)(H,22,23);7H,4-5H2,1-3H3;3H,2H2,1H3/q;+1
• InChIKey: LWDIZRGIDVNCNE-UHFFFAOYSA-N
• XLogP: -3.58
• TPSA: 225.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium?

The IUPAC name of 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium (CID 87369697) is 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium.

What is the SMILES notation for 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium?

The canonical SMILES for 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium is CCO.C[N+](C)(C)CCO.O=C(O)CN(CCN(CC(=O)O)CC(=O)OCC(O)CO)CC(=O)O.

What is the InChIKey of 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium?

The InChIKey is LWDIZRGIDVNCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O10.C5H14NO.C2H6O/c16-7-9(17)8-25-13(24)6-15(5-12(22)23)2-1-14(3-10(18)19)4-11(20)21;1-6(2,3)4-5-7;1-2-3/h9,16-17H,1-8H2,(H,18,19)(H,20,21)(H,22,23);7H,4-5H2,1-3H3;3H,2H2,1H3/q;+1;.

What are the key properties of 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium?

2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium has a molecular weight of 516.57 g/mol, XLogP of -3.58, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carboxymethyl-[2-[carboxymethyl-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]amino]ethyl]amino]acetic acid;ethanol;2-hydroxyethyl(trimethyl)azanium is sourced from PubChem (CID 87369697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).