sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate

C12H18NNaO5 — CID 101284907

IUPACsodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate
SMILESC=CCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C12H19NO5.Na/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;/h2,9H,1,3-8H2,(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1/t9-;/m0./s1
InChIKeyKVKNWYSVGAIFLB-FVGYRXGTSA-M
MW279.27 g/mol
LogP-2.19
Rot. Bonds10

About sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate

sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate (PubChem CID 101284907) has the molecular formula C12H18NNaO5 and a molecular weight of 279.27 g/mol. Its IUPAC name is sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate.

Molecular Properties

Compound Namesodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate
PubChem CID101284907
Molecular FormulaC12H18NNaO5
Molecular Weight279.27 g/mol
Exact Mass279.11
IUPAC Namesodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate
SMILESC=CCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C12H19NO5.Na/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;/h2,9H,1,3-8H2,(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1/t9-;/m0./s1
InChIKeyKVKNWYSVGAIFLB-FVGYRXGTSA-M
XLogP-2.19
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 5-2.19
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-4-enimidate
CID 101284916
potassium N-(3-carboxypropyl)oct-7-enimidate
CID 101276408
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
calcium (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 102267636
2-oct-7-enylpentanedioic acid
CID 45359271
potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate
CID 101284914
sodium;2-hex-5-enylhexanedioic acid;hydride
CID 175176644
4-hydroxydodec-11-enoic acid
CID 139805445
alumane;undec-10-enoic acid;hydrochloride
CID 175378056

Frequently Asked Questions

What is the IUPAC name of sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate?
The IUPAC name of sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate (CID 101284907) is sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate.
What is the SMILES notation for sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate?
The canonical SMILES for sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate is C=CCCCC/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate?
The InChIKey is KVKNWYSVGAIFLB-FVGYRXGTSA-M. The full InChI is InChI=1S/C12H19NO5.Na/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;/h2,9H,1,3-8H2,(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1/t9-;/m0./s1.
What are the key properties of sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate?
sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate has a molecular weight of 279.27 g/mol, XLogP of -2.19, 10 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]hept-6-enimidate is sourced from PubChem (CID 101284907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).