potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate

C16H29KN2O4 — CID 101286522

IUPACpotassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
SMILESC/C=C/CCCC/C([O-])=N/CCN(CCCO)C(C)C(=O)O.[K+]
InChIInChI=1S/C16H30N2O4.K/c1-3-4-5-6-7-9-15(20)17-10-12-18(11-8-13-19)14(2)16(21)22;/h3-4,14,19H,5-13H2,1-2H3,(H,17,20)(H,21,22);/q;+1/p-1/b4-3+;
InChIKeyJPFPNBFNAJWDSZ-BJILWQEISA-M
MW352.52 g/mol
LogP-1.96
Rot. Bonds13

About potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate

potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate (PubChem CID 101286522) has the molecular formula C16H29KN2O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate.

Molecular Properties

Compound Namepotassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
PubChem CID101286522
Molecular FormulaC16H29KN2O4
Molecular Weight352.52 g/mol
Exact Mass352.18
IUPAC Namepotassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
SMILESC/C=C/CCCC/C([O-])=N/CCN(CCCO)C(C)C(=O)O.[K+]
InChIInChI=1S/C16H30N2O4.K/c1-3-4-5-6-7-9-15(20)17-10-12-18(11-8-13-19)14(2)16(21)22;/h3-4,14,19H,5-13H2,1-2H3,(H,17,20)(H,21,22);/q;+1/p-1/b4-3+;
InChIKeyJPFPNBFNAJWDSZ-BJILWQEISA-M
XLogP-1.96
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.52
LogP ≤ 5-1.96
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

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
potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286343
potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286166
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
calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286380
lithium (E)-N-[2-[1-carboxyethyl(2-hydroxypropyl)amino]ethyl]oct-3-enimidate
CID 101286539
potassium (E)-N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]oct-4-enimidate
CID 101286458
potassium N-[2-[carboxymethyl(3-hydroxypropyl)amino]ethyl]octanimidate
CID 101286098
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-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286350
(E)-N-[1-[3-hydroxypropyl-[2-[[(E)-non-7-enoyl]amino]propyl]amino]propan-2-yl]non-7-enamide
CID 101285828

Frequently Asked Questions

What is the IUPAC name of potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate?
The IUPAC name of potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate (CID 101286522) is potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate.
What is the SMILES notation for potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate?
The canonical SMILES for potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate is C/C=C/CCCC/C([O-])=N/CCN(CCCO)C(C)C(=O)O.[K+].
What is the InChIKey of potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate?
The InChIKey is JPFPNBFNAJWDSZ-BJILWQEISA-M. The full InChI is InChI=1S/C16H30N2O4.K/c1-3-4-5-6-7-9-15(20)17-10-12-18(11-8-13-19)14(2)16(21)22;/h3-4,14,19H,5-13H2,1-2H3,(H,17,20)(H,21,22);/q;+1/p-1/b4-3+;.
What are the key properties of potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate?
potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate has a molecular weight of 352.52 g/mol, XLogP of -1.96, 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-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate is sourced from PubChem (CID 101286522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).