potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate

C15H27KN2O4 — CID 101286343

IUPACpotassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
SMILESC=CCCCCCC([O-])=NCN(CCCO)C(C)C(=O)O.[K+]
InChIInChI=1S/C15H28N2O4.K/c1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h3,13,18H,1,4-12H2,2H3,(H,16,19)(H,20,21);/q;+1/p-1
InChIKeyCLFGWNUCNMUNHJ-UHFFFAOYSA-M
MW338.49 g/mol
LogP-2.00
Rot. Bonds13

About potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate

potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate (PubChem CID 101286343) has the molecular formula C15H27KN2O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate.

Molecular Properties

Compound Namepotassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
PubChem CID101286343
Molecular FormulaC15H27KN2O4
Molecular Weight338.49 g/mol
Exact Mass338.16
IUPAC Namepotassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
SMILESC=CCCCCCC([O-])=NCN(CCCO)C(C)C(=O)O.[K+]
InChIInChI=1S/C15H28N2O4.K/c1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h3,13,18H,1,4-12H2,2H3,(H,16,19)(H,20,21);/q;+1/p-1
InChIKeyCLFGWNUCNMUNHJ-UHFFFAOYSA-M
XLogP-2.00
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 ≤ 5-2.00
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-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286380
sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286350
potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286522
sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286181
3-[hept-6-enyl(propan-2-yl)amino]propan-1-ol
CID 107010084
potassium N-(3-carboxypropyl)oct-7-enimidate
CID 101276408
sodium 2-[bis(oct-7-enyl)amino]propanoate
CID 101313401
potassium (E)-N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-6-enimidate
CID 101286166
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
calcium;3-[2-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;3-[2-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286435
hexane-1,6-diol;undec-10-enoic acid
CID 87494369

Frequently Asked Questions

What is the IUPAC name of potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate?
The IUPAC name of potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate (CID 101286343) is potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate.
What is the SMILES notation for potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate?
The canonical SMILES for potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate is C=CCCCCCC([O-])=NCN(CCCO)C(C)C(=O)O.[K+].
What is the InChIKey of potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate?
The InChIKey is CLFGWNUCNMUNHJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28N2O4.K/c1-3-4-5-6-7-9-14(19)16-12-17(10-8-11-18)13(2)15(20)21;/h3,13,18H,1,4-12H2,2H3,(H,16,19)(H,20,21);/q;+1/p-1.
What are the key properties of potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate?
potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate has a molecular weight of 338.49 g/mol, XLogP of -2.00, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate is sourced from PubChem (CID 101286343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).