sodium N-(3-carboxypropyl)ethanimidate

C6H10NNaO3 — CID 102176349

IUPACsodium N-(3-carboxypropyl)ethanimidate
SMILESC/C([O-])=N\CCCC(=O)O.[Na+]
InChIInChI=1S/C6H11NO3.Na/c1-5(8)7-4-2-3-6(9)10;/h2-4H2,1H3,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyISMLJWQESFRQMC-UHFFFAOYSA-M
MW167.14 g/mol
LogP-3.37
Rot. Bonds4

About sodium N-(3-carboxypropyl)ethanimidate

sodium N-(3-carboxypropyl)ethanimidate (PubChem CID 102176349) has the molecular formula C6H10NNaO3 and a molecular weight of 167.14 g/mol. Its IUPAC name is sodium N-(3-carboxypropyl)ethanimidate.

Molecular Properties

Compound Namesodium N-(3-carboxypropyl)ethanimidate
PubChem CID102176349
Molecular FormulaC6H10NNaO3
Molecular Weight167.14 g/mol
Exact Mass167.06
IUPAC Namesodium N-(3-carboxypropyl)ethanimidate
SMILESC/C([O-])=N\CCCC(=O)O.[Na+]
InChIInChI=1S/C6H11NO3.Na/c1-5(8)7-4-2-3-6(9)10;/h2-4H2,1H3,(H,7,8)(H,9,10);/q;+1/p-1
InChIKeyISMLJWQESFRQMC-UHFFFAOYSA-M
XLogP-3.37
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.14
LogP ≤ 5-3.37
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-(3-carboxypropyl)ethanimidate?
The IUPAC name of sodium N-(3-carboxypropyl)ethanimidate (CID 102176349) is sodium N-(3-carboxypropyl)ethanimidate.
What is the SMILES notation for sodium N-(3-carboxypropyl)ethanimidate?
The canonical SMILES for sodium N-(3-carboxypropyl)ethanimidate is C/C([O-])=N\CCCC(=O)O.[Na+].
What is the InChIKey of sodium N-(3-carboxypropyl)ethanimidate?
The InChIKey is ISMLJWQESFRQMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H11NO3.Na/c1-5(8)7-4-2-3-6(9)10;/h2-4H2,1H3,(H,7,8)(H,9,10);/q;+1/p-1.
What are the key properties of sodium N-(3-carboxypropyl)ethanimidate?
sodium N-(3-carboxypropyl)ethanimidate has a molecular weight of 167.14 g/mol, XLogP of -3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-(3-carboxypropyl)ethanimidate is sourced from PubChem (CID 102176349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).