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

C12H23N2NaO3 — CID 101284251

IUPACsodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate
SMILESCCCCC/C([O-])=C/NCCNCCC(=O)O.[Na+]
InChIInChI=1S/C12H24N2O3.Na/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h10,13-15H,2-9H2,1H3,(H,16,17);/q;+1/p-1/b11-10-;
InChIKeyGBVCWMSUFARSAA-GMFCBQQYSA-M
MW266.32 g/mol
LogP-2.57
Rot. Bonds11

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

sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate (PubChem CID 101284251) has the molecular formula C12H23N2NaO3 and a molecular weight of 266.32 g/mol. Its IUPAC name is sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate
PubChem CID101284251
Molecular FormulaC12H23N2NaO3
Molecular Weight266.32 g/mol
Exact Mass266.16
IUPAC Namesodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate
SMILESCCCCC/C([O-])=C/NCCNCCC(=O)O.[Na+]
InChIInChI=1S/C12H24N2O3.Na/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h10,13-15H,2-9H2,1H3,(H,16,17);/q;+1/p-1/b11-10-;
InChIKeyGBVCWMSUFARSAA-GMFCBQQYSA-M
XLogP-2.57
TPSA84.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-2.57
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-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate?
The IUPAC name of sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate (CID 101284251) is sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate.
What is the SMILES notation for sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate?
The canonical SMILES for sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate is CCCCC/C([O-])=C/NCCNCCC(=O)O.[Na+].
What is the InChIKey of sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate?
The InChIKey is GBVCWMSUFARSAA-GMFCBQQYSA-M. The full InChI is InChI=1S/C12H24N2O3.Na/c1-2-3-4-5-11(15)10-14-9-8-13-7-6-12(16)17;/h10,13-15H,2-9H2,1H3,(H,16,17);/q;+1/p-1/b11-10-;.
What are the key properties of sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate?
sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate has a molecular weight of 266.32 g/mol, XLogP of -2.57, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-[2-(2-carboxyethylamino)ethylamino]hept-1-en-2-olate is sourced from PubChem (CID 101284251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).