sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate

C15H27N2NaO4 — CID 101286350

IUPACsodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
SMILESC=CCCCCCC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h4,12-13,18H,1,5-11H2,2-3H3,(H,16,19)(H,20,21);/q;+1/p-1
InChIKeyZCJIWUSANRBUQF-UHFFFAOYSA-M
MW322.38 g/mol
LogP-2.00
Rot. Bonds12

About sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate

sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate (PubChem CID 101286350) has the molecular formula C15H27N2NaO4 and a molecular weight of 322.38 g/mol. Its IUPAC name is sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate.

Molecular Properties

Compound Namesodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
PubChem CID101286350
Molecular FormulaC15H27N2NaO4
Molecular Weight322.38 g/mol
Exact Mass322.19
IUPAC Namesodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate
SMILESC=CCCCCCC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+]
InChIInChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h4,12-13,18H,1,5-11H2,2-3H3,(H,16,19)(H,20,21);/q;+1/p-1
InChIKeyZCJIWUSANRBUQF-UHFFFAOYSA-M
XLogP-2.00
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 ≤ 5-2.00
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

potassium N-[[1-carboxyethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286343
lithium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-4-enimidate
CID 101286359
calcium;2-[3-hydroxypropyl-[(oct-7-enoylamino)methyl]amino]propanoic acid;2-[3-hydroxypropyl-[(1-oxidooct-7-enylideneamino)methyl]amino]propanoate
CID 101286380
sodium (E)-N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-2-enimidate
CID 101286345
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
sodium N-[[carboxymethyl(3-hydroxypropyl)amino]methyl]oct-7-enimidate
CID 101286181
potassium N-(3-carboxypropyl)oct-7-enimidate
CID 101276408
sodium 2-[bis(oct-7-enyl)amino]propanoate
CID 101313401
potassium (E)-N-[2-[1-carboxyethyl(3-hydroxypropyl)amino]ethyl]oct-6-enimidate
CID 101286522
sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate
CID 101284907

Frequently Asked Questions

What is the IUPAC name of sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate?
The IUPAC name of sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate (CID 101286350) is sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate.
What is the SMILES notation for sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate?
The canonical SMILES for sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate is C=CCCCCCC([O-])=NCN(CC(C)O)C(C)C(=O)O.[Na+].
What is the InChIKey of sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate?
The InChIKey is ZCJIWUSANRBUQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28N2O4.Na/c1-4-5-6-7-8-9-14(19)16-11-17(10-12(2)18)13(3)15(20)21;/h4,12-13,18H,1,5-11H2,2-3H3,(H,16,19)(H,20,21);/q;+1/p-1.
What are the key properties of sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate?
sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate has a molecular weight of 322.38 g/mol, XLogP of -2.00, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[[1-carboxyethyl(2-hydroxypropyl)amino]methyl]oct-7-enimidate is sourced from PubChem (CID 101286350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).