disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate

C21H37NNa2O5 — CID 100965720

IUPACdisodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C21H39NO5.2Na/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;2*+1/p-2/t18-;;/m0../s1
InChIKeyRDDIURJEUPAGTQ-NTEVMMBTSA-L
MW429.51 g/mol
LogP-2.78
Rot. Bonds19

About disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate

disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate (PubChem CID 100965720) has the molecular formula C21H37NNa2O5 and a molecular weight of 429.51 g/mol. Its IUPAC name is disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate.

Molecular Properties

Compound Namedisodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate
PubChem CID100965720
Molecular FormulaC21H37NNa2O5
Molecular Weight429.51 g/mol
Exact Mass429.25
IUPAC Namedisodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate
SMILESCCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+]
InChIInChI=1S/C21H39NO5.2Na/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;2*+1/p-2/t18-;;/m0../s1
InChIKeyRDDIURJEUPAGTQ-NTEVMMBTSA-L
XLogP-2.78
TPSA112.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 5-2.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate?
The IUPAC name of disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate (CID 100965720) is disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate.
What is the SMILES notation for disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate?
The canonical SMILES for disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate is CCCCCCCCCCCCCCC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate?
The InChIKey is RDDIURJEUPAGTQ-NTEVMMBTSA-L. The full InChI is InChI=1S/C21H39NO5.2Na/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;2*+1/p-2/t18-;;/m0../s1.
What are the key properties of disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate?
disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate has a molecular weight of 429.51 g/mol, XLogP of -2.78, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate is sourced from PubChem (CID 100965720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).