sodium N-[(1S)-1-carboxyethyl]dodecanimidate

C15H28NNaO3 — CID 101020330

IUPACsodium N-[(1S)-1-carboxyethyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O.[Na+]
InChIInChI=1S/C15H29NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19;/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19);/q;+1/p-1/t13-;/m0./s1
InChIKeyLFUXMTKAILZVTA-ZOWNYOTGSA-M
MW293.38 g/mol
LogP0.14
Rot. Bonds12

About sodium N-[(1S)-1-carboxyethyl]dodecanimidate

sodium N-[(1S)-1-carboxyethyl]dodecanimidate (PubChem CID 101020330) has the molecular formula C15H28NNaO3 and a molecular weight of 293.38 g/mol. Its IUPAC name is sodium N-[(1S)-1-carboxyethyl]dodecanimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1-carboxyethyl]dodecanimidate
PubChem CID101020330
Molecular FormulaC15H28NNaO3
Molecular Weight293.38 g/mol
Exact Mass293.20
IUPAC Namesodium N-[(1S)-1-carboxyethyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O.[Na+]
InChIInChI=1S/C15H29NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19;/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19);/q;+1/p-1/t13-;/m0./s1
InChIKeyLFUXMTKAILZVTA-ZOWNYOTGSA-M
XLogP0.14
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium N-[(1S)-1-carboxyethyl]dodecanimidate?
The IUPAC name of sodium N-[(1S)-1-carboxyethyl]dodecanimidate (CID 101020330) is sodium N-[(1S)-1-carboxyethyl]dodecanimidate.
What is the SMILES notation for sodium N-[(1S)-1-carboxyethyl]dodecanimidate?
The canonical SMILES for sodium N-[(1S)-1-carboxyethyl]dodecanimidate is CCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1S)-1-carboxyethyl]dodecanimidate?
The InChIKey is LFUXMTKAILZVTA-ZOWNYOTGSA-M. The full InChI is InChI=1S/C15H29NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19;/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of sodium N-[(1S)-1-carboxyethyl]dodecanimidate?
sodium N-[(1S)-1-carboxyethyl]dodecanimidate has a molecular weight of 293.38 g/mol, XLogP of 0.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(1S)-1-carboxyethyl]dodecanimidate is sourced from PubChem (CID 101020330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).