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

C15H27N2NaO4 — CID 101286466

IUPACsodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate
SMILESCCCCC/C=C/C([O-])=N/CCN(CC(=O)O)CC(C)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-3-4-5-6-7-8-14(19)16-9-10-17(11-13(2)18)12-15(20)21;/h7-8,13,18H,3-6,9-12H2,1-2H3,(H,16,19)(H,20,21);/q;+1/p-1/b8-7+;
InChIKeyCNOUUPLWMBQQQE-USRGLUTNSA-M
MW322.38 g/mol
LogP-2.35
Rot. Bonds12

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

sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate (PubChem CID 101286466) has the molecular formula C15H27N2NaO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate.

Molecular Properties

Compound Namesodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate
PubChem CID101286466
Molecular FormulaC15H27N2NaO4
Molecular Weight322.38 g/mol
Exact Mass322.19
IUPAC Namesodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate
SMILESCCCCC/C=C/C([O-])=N/CCN(CC(=O)O)CC(C)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-3-4-5-6-7-8-14(19)16-9-10-17(11-13(2)18)12-15(20)21;/h7-8,13,18H,3-6,9-12H2,1-2H3,(H,16,19)(H,20,21);/q;+1/p-1/b8-7+;
InChIKeyCNOUUPLWMBQQQE-USRGLUTNSA-M
XLogP-2.35
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-2.35
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-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate
CID 101286345
sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
CID 101286171
lithium N-[2-[2-carboxyethyl(2-hydroxypropyl)amino]ethyl]octanimidate
CID 101286122
sodium 2-[carboxymethyl-[(Z)-octadec-9-enyl]amino]acetate
CID 141011992
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
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
CID 101286539
sodium 2-[carboxymethyl-[(E)-oct-3-enyl]amino]acetate
CID 101285023
2-[2-hydroxypropyl-[2-[[(E)-oct-5-enoyl]amino]ethyl]amino]acetic acid
CID 101286449
potassium (E)-N-(3-sulfopropyl)tridec-2-enimidate
CID 101283823
sodium;hydride;2-[methyl-[(Z)-octadec-9-enyl]amino]acetic acid
CID 173150786
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
sodium 2-[bis[(E)-undec-5-enyl]amino]acetate
CID 101275676

Frequently Asked Questions

What is the IUPAC name of sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate?
The IUPAC name of sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate (CID 101286466) is sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate.
What is the SMILES notation for sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate?
The canonical SMILES for sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate is CCCCC/C=C/C([O-])=N/CCN(CC(=O)O)CC(C)O.[Na+].
What is the InChIKey of sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate?
The InChIKey is CNOUUPLWMBQQQE-USRGLUTNSA-M. The full InChI is InChI=1S/C15H28N2O4.Na/c1-3-4-5-6-7-8-14(19)16-9-10-17(11-13(2)18)12-15(20)21;/h7-8,13,18H,3-6,9-12H2,1-2H3,(H,16,19)(H,20,21);/q;+1/p-1/b8-7+;.
What are the key properties of sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate?
sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate has a molecular weight of 322.38 g/mol, XLogP of -2.35, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-N-[2-[carboxymethyl(2-hydroxypropyl)amino]ethyl]oct-2-enimidate is sourced from PubChem (CID 101286466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).