potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate

C15H27KN2O4 — CID 101286458

IUPACpotassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
SMILESCCC/C=C/CC/C([O-])=N/CCN(CCCO)CC(=O)O.[K+]
InChIInChI=1S/C15H28N2O4.K/c1-2-3-4-5-6-8-14(19)16-9-11-17(10-7-12-18)13-15(20)21;/h4-5,18H,2-3,6-13H2,1H3,(H,16,19)(H,20,21);/q;+1/p-1/b5-4+;
InChIKeyAUQKHIDMTMDMSU-FXRZFVDSSA-M
MW338.49 g/mol
LogP-2.35
Rot. Bonds13

About potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate

potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate (PubChem CID 101286458) has the molecular formula C15H27KN2O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate.

Molecular Properties

Compound Namepotassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
PubChem CID101286458
Molecular FormulaC15H27KN2O4
Molecular Weight338.49 g/mol
Exact Mass338.16
IUPAC Namepotassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
SMILESCCC/C=C/CC/C([O-])=N/CCN(CCCO)CC(=O)O.[K+]
InChIInChI=1S/C15H28N2O4.K/c1-2-3-4-5-6-8-14(19)16-9-11-17(10-7-12-18)13-15(20)21;/h4-5,18H,2-3,6-13H2,1H3,(H,16,19)(H,20,21);/q;+1/p-1/b5-4+;
InChIKeyAUQKHIDMTMDMSU-FXRZFVDSSA-M
XLogP-2.35
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

potassium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286098
lithium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286103
sodium (E)-N-(2-carboxyethyl)oct-4-enimidate
CID 101276347
potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286166
sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate
CID 101286143
calcium;2-[3-hydroxypropyl-[2-[[(E)-oct-4-enoyl]amino]ethyl]amino]propanoic acid;2-[3-hydroxypropyl-[2-[[(E)-1-oxidooct-4-enylidene]amino]ethyl]amino]propanoate
CID 101286558
sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286181
sodium 2-[bis[(E)-oct-4-enyl]amino]acetate
CID 101313363
2-[5-hydroxypentyl(propyl)amino]acetic acid
CID 62228100
potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286522
2-[bis[2-[carboxymethyl-(2-oxido-2-pentyliminoethyl)amino]ethyl]amino]acetate
CID 102397063
calcium;2-[3-hydroxypropyl-[[[(E)-oct-6-enoyl]amino]methyl]amino]acetic acid;2-[3-hydroxypropyl-[[[(E)-1-oxidooct-6-enylidene]amino]methyl]amino]acetate
CID 101286319

Frequently Asked Questions

What is the IUPAC name of potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate?
The IUPAC name of potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate (CID 101286458) is potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate.
What is the SMILES notation for potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate?
The canonical SMILES for potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate is CCC/C=C/CC/C([O-])=N/CCN(CCCO)CC(=O)O.[K+].
What is the InChIKey of potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate?
The InChIKey is AUQKHIDMTMDMSU-FXRZFVDSSA-M. The full InChI is InChI=1S/C15H28N2O4.K/c1-2-3-4-5-6-8-14(19)16-9-11-17(10-7-12-18)13-15(20)21;/h4-5,18H,2-3,6-13H2,1H3,(H,16,19)(H,20,21);/q;+1/p-1/b5-4+;.
What are the key properties of potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate?
potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate has a molecular weight of 338.49 g/mol, XLogP of -2.35, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate is sourced from PubChem (CID 101286458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).