sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate

C21H38NNaO5 — CID 170848045

IUPACsodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C21H39NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);/q;+1/p-1/t18-;/m0./s1
InChIKeyKLIFRVSZGDONER-FERBBOLQSA-M
MW407.53 g/mol
LogP1.55
Rot. Bonds19

About sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate

sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate (PubChem CID 170848045) has the molecular formula C21H38NNaO5 and a molecular weight of 407.53 g/mol. Its IUPAC name is sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate
PubChem CID170848045
Molecular FormulaC21H38NNaO5
Molecular Weight407.53 g/mol
Exact Mass407.26
IUPAC Namesodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C21H39NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);/q;+1/p-1/t18-;/m0./s1
InChIKeyKLIFRVSZGDONER-FERBBOLQSA-M
XLogP1.55
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1,3-dicarboxypropyl]hexadecanimidate?
The IUPAC name of sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate (CID 170848045) is sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate.
What is the SMILES notation for sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate?
The canonical SMILES for sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate is CCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate?
The InChIKey is KLIFRVSZGDONER-FERBBOLQSA-M. The full InChI is InChI=1S/C21H39NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(23)22-18(21(26)27)16-17-20(24)25;/h18H,2-17H2,1H3,(H,22,23)(H,24,25)(H,26,27);/q;+1/p-1/t18-;/m0./s1.
What are the key properties of sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate?
sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate has a molecular weight of 407.53 g/mol, XLogP of 1.55, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate is sourced from PubChem (CID 170848045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).