potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate

C12H18KNO5 — CID 101284914

IUPACpotassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate
SMILESCCCC/C=C/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[K+]
InChIInChI=1S/C12H19NO5.K/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;/h5-6,9H,2-4,7-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1/b6-5+;/t9-;/m0./s1
InChIKeySIGIZEVENZQJEV-BVKMWEKZSA-M
MW295.38 g/mol
LogP-2.19
Rot. Bonds9

About potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate

potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate (PubChem CID 101284914) has the molecular formula C12H18KNO5 and a molecular weight of 295.38 g/mol. Its IUPAC name is potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate.

Molecular Properties

Compound Namepotassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate
PubChem CID101284914
Molecular FormulaC12H18KNO5
Molecular Weight295.38 g/mol
Exact Mass295.08
IUPAC Namepotassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate
SMILESCCCC/C=C/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[K+]
InChIInChI=1S/C12H19NO5.K/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;/h5-6,9H,2-4,7-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1/b6-5+;/t9-;/m0./s1
InChIKeySIGIZEVENZQJEV-BVKMWEKZSA-M
XLogP-2.19
TPSA110.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
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'}

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Related Compounds

potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-4-enimidate
CID 101284916
2-[[(E)-hept-2-enoyl]amino]pentanedioic acid
CID 90258545
sodium N-[(1S)-1,3-dicarboxypropyl]hept-6-enimidate
CID 101284907
lanthanum;tris((Z)-tetradec-9-enoic acid)
CID 155704268
dipotassium;(Z)-octadec-9-enoic acid;oxalate
CID 173439373
calcium bis(hept-2-enoate)
CID 141143408
pentadeca-5,10-dienoic acid
CID 535083
disodium;(4S)-5-hydroxy-4-[[(E)-1-oxidohept-3-enylidene]amino]-5-oxopentanoate
CID 101284910
2-[[(E)-undec-2-enoyl]amino]pentanedioic acid
CID 90258065
2-[(E)-henicos-1-enyl]pentanedioic acid
CID 22912638
2-octadec-1-enylpentanedioic acid
CID 74003712
calcium;3-[[(E)-oct-2-enoyl]amino]butanoic acid;3-[[(E)-1-oxidooct-2-enylidene]amino]butanoate
CID 101276410

Frequently Asked Questions

What is the IUPAC name of potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate?
The IUPAC name of potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate (CID 101284914) is potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate.
What is the SMILES notation for potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate?
The canonical SMILES for potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate is CCCC/C=C/C([O-])=N/[C@@H](CCC(=O)O)C(=O)O.[K+].
What is the InChIKey of potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate?
The InChIKey is SIGIZEVENZQJEV-BVKMWEKZSA-M. The full InChI is InChI=1S/C12H19NO5.K/c1-2-3-4-5-6-10(14)13-9(12(17)18)7-8-11(15)16;/h5-6,9H,2-4,7-8H2,1H3,(H,13,14)(H,15,16)(H,17,18);/q;+1/p-1/b6-5+;/t9-;/m0./s1.
What are the key properties of potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate?
potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate has a molecular weight of 295.38 g/mol, XLogP of -2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (E)-N-[(1S)-1,3-dicarboxypropyl]hept-2-enimidate is sourced from PubChem (CID 101284914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).