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

C11H21N2NaO3 — CID 101284183

IUPACsodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate
SMILESCCCC/C([O-])=C/NCCNC(C)C(=O)O.[Na+]
InChIInChI=1S/C11H22N2O3.Na/c1-3-4-5-10(14)8-12-6-7-13-9(2)11(15)16;/h8-9,12-14H,3-7H2,1-2H3,(H,15,16);/q;+1/p-1/b10-8-;
InChIKeyNDOZIFASLAAFPW-DQMXGCRQSA-M
MW252.29 g/mol
LogP-2.97
Rot. Bonds9

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

sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate (PubChem CID 101284183) has the molecular formula C11H21N2NaO3 and a molecular weight of 252.29 g/mol. Its IUPAC name is sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate
PubChem CID101284183
Molecular FormulaC11H21N2NaO3
Molecular Weight252.29 g/mol
Exact Mass252.14
IUPAC Namesodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate
SMILESCCCC/C([O-])=C/NCCNC(C)C(=O)O.[Na+]
InChIInChI=1S/C11H22N2O3.Na/c1-3-4-5-10(14)8-12-6-7-13-9(2)11(15)16;/h8-9,12-14H,3-7H2,1-2H3,(H,15,16);/q;+1/p-1/b10-8-;
InChIKeyNDOZIFASLAAFPW-DQMXGCRQSA-M
XLogP-2.97
TPSA84.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 5-2.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate?
The IUPAC name of sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate (CID 101284183) is sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate.
What is the SMILES notation for sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate?
The canonical SMILES for sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate is CCCC/C([O-])=C/NCCNC(C)C(=O)O.[Na+].
What is the InChIKey of sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate?
The InChIKey is NDOZIFASLAAFPW-DQMXGCRQSA-M. The full InChI is InChI=1S/C11H22N2O3.Na/c1-3-4-5-10(14)8-12-6-7-13-9(2)11(15)16;/h8-9,12-14H,3-7H2,1-2H3,(H,15,16);/q;+1/p-1/b10-8-;.
What are the key properties of sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate?
sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate has a molecular weight of 252.29 g/mol, XLogP of -2.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-[2-(1-carboxyethylamino)ethylamino]hex-1-en-2-olate is sourced from PubChem (CID 101284183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).