sodium N-[(1S)-1-carboxybutyl]undecanimidate

C16H30NNaO3 — CID 101028897

IUPACsodium N-[(1S)-1-carboxybutyl]undecanimidate
SMILESCCCCCCCCCC/C([O-])=N/[C@@H](CCC)C(=O)O.[Na+]
InChIInChI=1S/C16H31NO3.Na/c1-3-5-6-7-8-9-10-11-13-15(18)17-14(12-4-2)16(19)20;/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20);/q;+1/p-1/t14-;/m0./s1
InChIKeyJWXQOJYHURISEH-UQKRIMTDSA-M
MW307.41 g/mol
LogP0.53
Rot. Bonds13

About sodium N-[(1S)-1-carboxybutyl]undecanimidate

sodium N-[(1S)-1-carboxybutyl]undecanimidate (PubChem CID 101028897) has the molecular formula C16H30NNaO3 and a molecular weight of 307.41 g/mol. Its IUPAC name is sodium N-[(1S)-1-carboxybutyl]undecanimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1-carboxybutyl]undecanimidate
PubChem CID101028897
Molecular FormulaC16H30NNaO3
Molecular Weight307.41 g/mol
Exact Mass307.21
IUPAC Namesodium N-[(1S)-1-carboxybutyl]undecanimidate
SMILESCCCCCCCCCC/C([O-])=N/[C@@H](CCC)C(=O)O.[Na+]
InChIInChI=1S/C16H31NO3.Na/c1-3-5-6-7-8-9-10-11-13-15(18)17-14(12-4-2)16(19)20;/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20);/q;+1/p-1/t14-;/m0./s1
InChIKeyJWXQOJYHURISEH-UQKRIMTDSA-M
XLogP0.53
TPSA72.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.53
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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Related Compounds

disodium;(4S)-5-hydroxy-4-(1-oxidohexadecylideneamino)-5-oxopentanoate
CID 100965720
disodium;(4S)-5-hydroxy-4-(1-oxidododecylideneamino)-5-oxopentanoate
CID 100965722
sodium N-(carboxymethyl)tetradecanimidate
CID 101207706
C17H30NNaO5
CID 101609596
disodium;(4S)-5-hydroxy-4-(1-oxidotetradecylideneamino)-5-oxopentanoate
CID 101614236
sodium N-[(1S)-1,2-dicarboxyethyl]dodecanimidate
CID 101642229
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

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1S)-1-carboxybutyl]undecanimidate?
The IUPAC name of sodium N-[(1S)-1-carboxybutyl]undecanimidate (CID 101028897) is sodium N-[(1S)-1-carboxybutyl]undecanimidate.
What is the SMILES notation for sodium N-[(1S)-1-carboxybutyl]undecanimidate?
The canonical SMILES for sodium N-[(1S)-1-carboxybutyl]undecanimidate is CCCCCCCCCC/C([O-])=N/[C@@H](CCC)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1S)-1-carboxybutyl]undecanimidate?
The InChIKey is JWXQOJYHURISEH-UQKRIMTDSA-M. The full InChI is InChI=1S/C16H31NO3.Na/c1-3-5-6-7-8-9-10-11-13-15(18)17-14(12-4-2)16(19)20;/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20);/q;+1/p-1/t14-;/m0./s1.
What are the key properties of sodium N-[(1S)-1-carboxybutyl]undecanimidate?
sodium N-[(1S)-1-carboxybutyl]undecanimidate has a molecular weight of 307.41 g/mol, XLogP of 0.53, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(1S)-1-carboxybutyl]undecanimidate is sourced from PubChem (CID 101028897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).