potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate

C14H25KN2O4 — CID 101286166

IUPACpotassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
SMILESC/C=C/CCCCC([O-])=NCN(CCCO)CC(=O)O.[K+]
InChIInChI=1S/C14H26N2O4.K/c1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2-3,17H,4-12H2,1H3,(H,15,18)(H,19,20);/q;+1/p-1/b3-2+;
InChIKeyRNXAAKMIOCHOGU-SQQVDAMQSA-M
MW324.46 g/mol
LogP-2.39
Rot. Bonds12

About potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate

potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate (PubChem CID 101286166) has the molecular formula C14H25KN2O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate.

Molecular Properties

Compound Namepotassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
PubChem CID101286166
Molecular FormulaC14H25KN2O4
Molecular Weight324.46 g/mol
Exact Mass324.15
IUPAC Namepotassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
SMILESC/C=C/CCCCC([O-])=NCN(CCCO)CC(=O)O.[K+]
InChIInChI=1S/C14H26N2O4.K/c1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2-3,17H,4-12H2,1H3,(H,15,18)(H,19,20);/q;+1/p-1/b3-2+;
InChIKeyRNXAAKMIOCHOGU-SQQVDAMQSA-M
XLogP-2.39
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
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

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
sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286181
potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286522
potassium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286098
potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
CID 101286458
lithium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286103
potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286343
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-7-enoyl]amino]propyl]amino]propan-2-yl]non-7-enamide
CID 101285828
potassium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286510
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286542
sodium (E)-N-[[carboxymethyl(2-hydroxypropyl)amino]methyl]oct-3-enimidate
CID 101286171
sodium N-[2-[2-carboxyethyl(4-hydroxybutyl)amino]ethyl]octanimidate
CID 101286143

Frequently Asked Questions

What is the IUPAC name of potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate?
The IUPAC name of potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate (CID 101286166) is potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate.
What is the SMILES notation for potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate?
The canonical SMILES for potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate is C/C=C/CCCCC([O-])=NCN(CCCO)CC(=O)O.[K+].
What is the InChIKey of potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate?
The InChIKey is RNXAAKMIOCHOGU-SQQVDAMQSA-M. The full InChI is InChI=1S/C14H26N2O4.K/c1-2-3-4-5-6-8-13(18)15-12-16(9-7-10-17)11-14(19)20;/h2-3,17H,4-12H2,1H3,(H,15,18)(H,19,20);/q;+1/p-1/b3-2+;.
What are the key properties of potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate?
potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate has a molecular weight of 324.46 g/mol, XLogP of -2.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate is sourced from PubChem (CID 101286166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).