sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate

C15H27N2NaO4 — CID 101286345

IUPACsodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate
SMILESCCCCC/C=C/C([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h8-9,12-13,18H,4-7,10-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b9-8+;
InChIKeyYJEPZSADZREOEI-HRNDJLQDSA-M
MW322.38 g/mol
LogP-2.00
Rot. Bonds11

About sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate

sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate (PubChem CID 101286345) has the molecular formula C15H27N2NaO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate.

Molecular Properties

Compound Namesodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate
PubChem CID101286345
Molecular FormulaC15H27N2NaO4
Molecular Weight322.38 g/mol
Exact Mass322.19
IUPAC Namesodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate
SMILESCCCCC/C=C/C([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h8-9,12-13,18H,4-7,10-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b9-8+;
InChIKeyYJEPZSADZREOEI-HRNDJLQDSA-M
XLogP-2.00
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-2.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate
CID 101286466
sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286350
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-4-enimidate
CID 101286359
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
CID 101286539
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286542
potassium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286510
sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
CID 101286171
2-[2-hydroxypropyl-[2-(octanoylamino)ethyl]amino]propanoic acid
CID 101286107
neodymium(3+);tris(oct-2-enoate)
CID 158634826
2-methyl-3-oxodec-4-enoic acid
CID 160584572
2-[(Z)-oct-2-enyl]propanedioic acid
CID 156873558
(Z)-oct-2-enoic acid
CID 5282713

Frequently Asked Questions

What is the IUPAC name of sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate?
The IUPAC name of sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate (CID 101286345) is sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate.
What is the SMILES notation for sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate?
The canonical SMILES for sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate is CCCCC/C=C/C([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+].
What is the InChIKey of sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate?
The InChIKey is YJEPZSADZREOEI-HRNDJLQDSA-M. The full InChI is InChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h8-9,12-13,18H,4-7,10-11H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/b9-8+;.
What are the key properties of sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate?
sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate has a molecular weight of 322.38 g/mol, XLogP of -2.00, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate is sourced from PubChem (CID 101286345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).