potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate

C23H42KNO5 — CID 170851741

IUPACpotassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[K+]
InChIInChI=1S/C23H43NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+1/p-1/t20-;/m0./s1
InChIKeyKCQOKZAQSWTPIL-BDQAORGHSA-M
MW451.69 g/mol
LogP2.33
Rot. Bonds21

About potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate

potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate (PubChem CID 170851741) has the molecular formula C23H42KNO5 and a molecular weight of 451.69 g/mol. Its IUPAC name is potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate.

Molecular Properties

Compound Namepotassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate
PubChem CID170851741
Molecular FormulaC23H42KNO5
Molecular Weight451.69 g/mol
Exact Mass451.27
IUPAC Namepotassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate
SMILESCCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[K+]
InChIInChI=1S/C23H43NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+1/p-1/t20-;/m0./s1
InChIKeyKCQOKZAQSWTPIL-BDQAORGHSA-M
XLogP2.33
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.69
LogP ≤ 52.33
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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Related Compounds

disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate
CID 100965720
disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate
CID 100965722
C17H30NNaO5
CID 101609596
disodium;(4S)-5-hydroxy-4-(1-oxidotetradecylideneamino)-5-oxopentanoate
CID 101614236
sodium N-[(1S)-1,3-dicarboxypropyl]tetradecanimidate
CID 101674053
sodium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate
CID 101733944
disodium;(4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 101827023
dipotassium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate
CID 102244444
potassium N-[(1S)-1,3-dicarboxypropyl]dodecanimidate
CID 102373570
sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate
CID 170847964
Sodium;4-(dodecanoylamino)-5-hydroxy-5-oxo-pentanoate
CID 170847965
sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate
CID 170848045

Frequently Asked Questions

What is the IUPAC name of potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate?
The IUPAC name of potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate (CID 170851741) is potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate.
What is the SMILES notation for potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate?
The canonical SMILES for potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate is CCCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[K+].
What is the InChIKey of potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate?
The InChIKey is KCQOKZAQSWTPIL-BDQAORGHSA-M. The full InChI is InChI=1S/C23H43NO5.K/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25)24-20(23(28)29)18-19-22(26)27;/h20H,2-19H2,1H3,(H,24,25)(H,26,27)(H,28,29);/q;+1/p-1/t20-;/m0./s1.
What are the key properties of potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate?
potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate has a molecular weight of 451.69 g/mol, XLogP of 2.33, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate is sourced from PubChem (CID 170851741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).