sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate

C11H21N2NaO3 — CID 101284188

IUPACsodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate
SMILESCCCC/C(=C/NCCNCCC(=O)O)/[O-].[Na+]
InChIInChI=1S/C11H22N2O3.Na/c1-2-3-4-10(14)9-13-8-7-12-6-5-11(15)16;/h9,12-14H,2-8H2,1H3,(H,15,16);/q;+1/p-1/b10-9-;
InChIKeyLDAHRQLHZGAFES-KVVVOXFISA-M
MW252.29 g/mol
LogP—
Rot. Bonds10

About sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate

sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate (PubChem CID 101284188) has the molecular formula C11H21N2NaO3 and a molecular weight of 252.29 g/mol. Its IUPAC name is sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate
PubChem CID101284188
Molecular FormulaC11H21N2NaO3
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Namesodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate
SMILESCCCC/C(=C/NCCNCCC(=O)O)/[O-].[Na+]
InChIInChI=1S/C11H22N2O3.Na/c1-2-3-4-10(14)9-13-8-7-12-6-5-11(15)16;/h9,12-14H,2-8H2,1H3,(H,15,16);/q;+1/p-1/b10-9-;
InChIKeyLDAHRQLHZGAFES-KVVVOXFISA-M
XLogP—
TPSA84.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity223

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid
CID 101284049
lithium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate
CID 101284059
potassium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate
CID 101284069
sodium (Z)-1-[2-[2-carboxyethyl-[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]hex-1-en-2-olate
CID 101284079
calcium;(Z)-1-[2-[2-carboxyethyl-[(Z)-2-oxidohex-1-enyl]amino]ethylamino]hex-1-en-2-olate;3-[[(Z)-2-hydroxyhex-1-enyl]-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethyl]amino]propanoic acid
CID 101284089
3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid
CID 101284178
sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate
CID 101284183
potassium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate
CID 101284198
calcium;3-[2-[[(Z)-2-hydroxyhex-1-enyl]amino]ethylamino]propanoic acid;3-[2-[[(Z)-2-oxidohex-1-enyl]amino]ethylamino]propanoate
CID 101284208
lithium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate
CID 101284218
3-[2-[[(Z)-2-hydroxyhept-1-enyl]amino]ethylamino]propanoic acid
CID 101284239
sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate
CID 101284251

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate?
The IUPAC name of sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate (CID 101284188) is sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate.
What is the SMILES notation for sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate?
The canonical SMILES for sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate is CCCC/C(=C/NCCNCCC(=O)O)/[O-].[Na+].
What is the InChIKey of sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate?
The InChIKey is LDAHRQLHZGAFES-KVVVOXFISA-M. The full InChI is InChI=1S/C11H22N2O3.Na/c1-2-3-4-10(14)9-13-8-7-12-6-5-11(15)16;/h9,12-14H,2-8H2,1H3,(H,15,16);/q;+1/p-1/b10-9-;.
What are the key properties of sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate?
sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate has a molecular weight of 252.29 g/mol, XLogP of not available, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hex-1-en-2-olate is sourced from PubChem (CID 101284188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).