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

C17H32NNaO3 — CID 175687845

IUPACsodium N-[(1S)-1-carboxyethyl]tetradecanimidate
SMILESCCCCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O.[Na+]
InChIInChI=1S/C17H33NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21;/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21);/q;+1/p-1/t15-;/m0./s1
InChIKeyKCPRYTSOOWAFQV-RSAXXLAASA-M
MW321.44 g/mol
LogP0.92
Rot. Bonds14

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

sodium N-[(1S)-1-carboxyethyl]tetradecanimidate (PubChem CID 175687845) has the molecular formula C17H32NNaO3 and a molecular weight of 321.44 g/mol. Its IUPAC name is sodium N-[(1S)-1-carboxyethyl]tetradecanimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1-carboxyethyl]tetradecanimidate
PubChem CID175687845
Molecular FormulaC17H32NNaO3
Molecular Weight321.44 g/mol
Exact Mass321.23
IUPAC Namesodium N-[(1S)-1-carboxyethyl]tetradecanimidate
SMILESCCCCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O.[Na+]
InChIInChI=1S/C17H33NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21;/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21);/q;+1/p-1/t15-;/m0./s1
InChIKeyKCPRYTSOOWAFQV-RSAXXLAASA-M
XLogP0.92
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 50.92
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]tetradecanimidate?
The IUPAC name of sodium N-[(1S)-1-carboxyethyl]tetradecanimidate (CID 175687845) is sodium N-[(1S)-1-carboxyethyl]tetradecanimidate.
What is the SMILES notation for sodium N-[(1S)-1-carboxyethyl]tetradecanimidate?
The canonical SMILES for sodium N-[(1S)-1-carboxyethyl]tetradecanimidate is CCCCCCCCCCCCC/C([O-])=N/[C@@H](C)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1S)-1-carboxyethyl]tetradecanimidate?
The InChIKey is KCPRYTSOOWAFQV-RSAXXLAASA-M. The full InChI is InChI=1S/C17H33NO3.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15(2)17(20)21;/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21);/q;+1/p-1/t15-;/m0./s1.
What are the key properties of sodium N-[(1S)-1-carboxyethyl]tetradecanimidate?
sodium N-[(1S)-1-carboxyethyl]tetradecanimidate has a molecular weight of 321.44 g/mol, XLogP of 0.92, 14 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]tetradecanimidate is sourced from PubChem (CID 175687845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).