sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate

C14H25N2NaO4 — CID 101286171

IUPACsodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
SMILESCCCC/C=C/CC([O-])=NCN(CC(=O)O)CC(C)O.[Na+]
InChIInChI=1S/C14H26N2O4.Na/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20;/h6-7,12,17H,3-5,8-11H2,1-2H3,(H,15,18)(H,19,20);/q;+1/p-1/b7-6+;
InChIKeyIJBRNVNAAYETKE-UHDJGPCESA-M
MW308.35 g/mol
LogP-2.39
Rot. Bonds11

About sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate

sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate (PubChem CID 101286171) has the molecular formula C14H25N2NaO4 and a molecular weight of 308.35 g/mol. Its IUPAC name is sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate.

Molecular Properties

Compound Namesodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
PubChem CID101286171
Molecular FormulaC14H25N2NaO4
Molecular Weight308.35 g/mol
Exact Mass308.17
IUPAC Namesodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
SMILESCCCC/C=C/CC([O-])=NCN(CC(=O)O)CC(C)O.[Na+]
InChIInChI=1S/C14H26N2O4.Na/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20;/h6-7,12,17H,3-5,8-11H2,1-2H3,(H,15,18)(H,19,20);/q;+1/p-1/b7-6+;
InChIKeyIJBRNVNAAYETKE-UHDJGPCESA-M
XLogP-2.39
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 5-2.39
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate
CID 101286466
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
CID 101286539
calcium;3-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]propanoic acid;3-[2-hydroxypropyl-[2-[[(E)-1-oxidooct-3-enylidene]amino]ethyl]amino]propanoate
CID 101286611
sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
CID 101285023
(E)-N-[1-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]propyl]amino]propan-2-yl]oct-3-enamide
CID 101285844
(E)-N-[2-[2-hydroxypropyl-[2-[[(E)-oct-3-enoyl]amino]ethyl]amino]ethyl]oct-3-enamide
CID 101285722
2-[methyl-[(E)-oct-3-enoyl]amino]acetic acid
CID 102117295
sodium 2-[methyl-[(E)-oct-3-enoyl]amino]acetate
CID 102117313
sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate
CID 101286345
sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
CID 141011992
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-4-enimidate
CID 101286359
2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
CID 101286449

Frequently Asked Questions

What is the IUPAC name of sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate?
The IUPAC name of sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate (CID 101286171) is sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate.
What is the SMILES notation for sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate?
The canonical SMILES for sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate is CCCC/C=C/CC([O-])=NCN(CC(=O)O)CC(C)O.[Na+].
What is the InChIKey of sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate?
The InChIKey is IJBRNVNAAYETKE-UHDJGPCESA-M. The full InChI is InChI=1S/C14H26N2O4.Na/c1-3-4-5-6-7-8-13(18)15-11-16(9-12(2)17)10-14(19)20;/h6-7,12,17H,3-5,8-11H2,1-2H3,(H,15,18)(H,19,20);/q;+1/p-1/b7-6+;.
What are the key properties of sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate?
sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate has a molecular weight of 308.35 g/mol, XLogP of -2.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate is sourced from PubChem (CID 101286171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).