tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium

C12H19N2O8+ — CID 87763774

IUPACtris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium
SMILESO=C(O)CNCC/C=C/[N+](CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H18N2O8/c15-9(16)5-13-3-1-2-4-14(6-10(17)18,7-11(19)20)8-12(21)22/h2,4,13H,1,3,5-8H2,(H3-,15,16,17,18,19,20,21,22)/p+1/b4-2+
InChIKeyXEXNTZPUQSLCHE-DUXPYHPUSA-O
MW319.29 g/mol
LogP-1.37
Rot. Bonds12

About tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium

tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium (PubChem CID 87763774) has the molecular formula C12H19N2O8+ and a molecular weight of 319.29 g/mol. Its IUPAC name is tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium.

Molecular Properties

Compound Nametris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium
PubChem CID87763774
Molecular FormulaC12H19N2O8+
Molecular Weight319.29 g/mol
Exact Mass319.11
IUPAC Nametris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium
SMILESO=C(O)CNCC/C=C/[N+](CC(=O)O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C12H18N2O8/c15-9(16)5-13-3-1-2-4-14(6-10(17)18,7-11(19)20)8-12(21)22/h2,4,13H,1,3,5-8H2,(H3-,15,16,17,18,19,20,21,22)/p+1/b4-2+
InChIKeyXEXNTZPUQSLCHE-DUXPYHPUSA-O
XLogP-1.37
TPSA161.23 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.29
LogP ≤ 5-1.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

tris(carboxymethyl)-[4-(carboxymethylamino)but-1-enyl]azanium
CID 91028455
2-(4,4-difluorobut-3-enylamino)acetic acid
CID 19704267
2-(carboxymethylamino)acetic acid
CID 8897
2-[2-(2-hydroxyprop-2-enylamino)ethylamino]acetic acid
CID 89408720
2-(2-hydroxyethylamino)acetic acid;phosphane
CID 174633538
sodium 2-(2-hydroxyethylamino)acetic acid
CID 22056559
2-(2-chloroethylamino)acetic acid
CID 19860488
3-(carboxymethylamino)propanoic acid;ethane
CID 143762125
2-(carboxymethylamino)acetic acid;cobalt
CID 87306494
2-[2-(carboxyamino)ethylamino]acetic acid
CID 130335406
sodium;2-(carboxymethylamino)acetic acid;hydride
CID 173003718
2-(octadeca-9,12-dienylamino)acetic acid
CID 54420712

Frequently Asked Questions

What is the IUPAC name of tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium?
The IUPAC name of tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium (CID 87763774) is tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium.
What is the SMILES notation for tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium?
The canonical SMILES for tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium is O=C(O)CNCC/C=C/[N+](CC(=O)O)(CC(=O)O)CC(=O)O.
What is the InChIKey of tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium?
The InChIKey is XEXNTZPUQSLCHE-DUXPYHPUSA-O. The full InChI is InChI=1S/C12H18N2O8/c15-9(16)5-13-3-1-2-4-14(6-10(17)18,7-11(19)20)8-12(21)22/h2,4,13H,1,3,5-8H2,(H3-,15,16,17,18,19,20,21,22)/p+1/b4-2+.
What are the key properties of tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium?
tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium has a molecular weight of 319.29 g/mol, XLogP of -1.37, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carboxymethyl)-[(E)-4-(carboxymethylamino)but-1-enyl]azanium is sourced from PubChem (CID 87763774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).