sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate

C17H30NNaO5 — CID 170847964

IUPACsodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/[C@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m1./s1
InChIKeyIWIUXJGIDSGWDN-PFEQFJNWSA-M
MW351.42 g/mol
LogP-0.01
Rot. Bonds15

About sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate

sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate (PubChem CID 170847964) has the molecular formula C17H30NNaO5 and a molecular weight of 351.42 g/mol. Its IUPAC name is sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate.

Molecular Properties

Compound Namesodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate
PubChem CID170847964
Molecular FormulaC17H30NNaO5
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Namesodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate
SMILESCCCCCCCCCCC/C([O-])=N/[C@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m1./s1
InChIKeyIWIUXJGIDSGWDN-PFEQFJNWSA-M
XLogP-0.01
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 5-0.01
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;4-(dodecanoylamino)-5-hydroxy-5-oxo-pentanoate
CID 170847965
sodium N-[(1S)-1,3-dicarboxypropyl]hexadecanimidate
CID 170848045
potassium N-[(1S)-1,3-dicarboxypropyl]octadecanimidate
CID 170851741

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate?
The IUPAC name of sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate (CID 170847964) is sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate.
What is the SMILES notation for sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate?
The canonical SMILES for sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate is CCCCCCCCCCC/C([O-])=N/[C@H](CCC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate?
The InChIKey is IWIUXJGIDSGWDN-PFEQFJNWSA-M. The full InChI is InChI=1S/C17H31NO5.Na/c1-2-3-4-5-6-7-8-9-10-11-15(19)18-14(17(22)23)12-13-16(20)21;/h14H,2-13H2,1H3,(H,18,19)(H,20,21)(H,22,23);/q;+1/p-1/t14-;/m1./s1.
What are the key properties of sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate?
sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate has a molecular weight of 351.42 g/mol, XLogP of -0.01, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[(1R)-1,3-dicarboxypropyl]dodecanimidate is sourced from PubChem (CID 170847964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).