potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine

C26H37ClKN2O- — CID 176969238

IUPACpotassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine
SMILESC#C.C/C=C\C(\[C-]=N\N[CH-]C)=C/C.CCCC(CC(=O)CC)c1ccc(Cl)c(C)c1.[K+]
InChIInChI=1S/C15H21ClO.C9H14N2.C2H2.K/c1-4-6-12(10-14(17)5-2)13-7-8-15(16)11(3)9-13;1-4-7-9(5-2)8-11-10-6-3;1-2;/h7-9,12H,4-6,10H2,1-3H3;4-7,10H,1-3H3;1-2H;/q;-2;;+1/b;7-4-,9-5+;;
InChIKeyZSHYDDDWTNRHNF-RQPAJXLLSA-N
MW468.15 g/mol
LogP4.30
Rot. Bonds10

About potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine

potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine (PubChem CID 176969238) has the molecular formula C26H37ClKN2O- and a molecular weight of 468.15 g/mol. Its IUPAC name is potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine.

Molecular Properties

Compound Namepotassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine
PubChem CID176969238
Molecular FormulaC26H37ClKN2O-
Molecular Weight468.15 g/mol
Exact Mass467.22
IUPAC Namepotassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine
SMILESC#C.C/C=C\C(\[C-]=N\N[CH-]C)=C/C.CCCC(CC(=O)CC)c1ccc(Cl)c(C)c1.[K+]
InChIInChI=1S/C15H21ClO.C9H14N2.C2H2.K/c1-4-6-12(10-14(17)5-2)13-7-8-15(16)11(3)9-13;1-4-7-9(5-2)8-11-10-6-3;1-2;/h7-9,12H,4-6,10H2,1-3H3;4-7,10H,1-3H3;1-2H;/q;-2;;+1/b;7-4-,9-5+;;
InChIKeyZSHYDDDWTNRHNF-RQPAJXLLSA-N
XLogP4.30
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.15
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine?
The IUPAC name of potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine (CID 176969238) is potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine.
What is the SMILES notation for potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine?
The canonical SMILES for potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine is C#C.C/C=C\C(\[C-]=N\N[CH-]C)=C/C.CCCC(CC(=O)CC)c1ccc(Cl)c(C)c1.[K+].
What is the InChIKey of potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine?
The InChIKey is ZSHYDDDWTNRHNF-RQPAJXLLSA-N. The full InChI is InChI=1S/C15H21ClO.C9H14N2.C2H2.K/c1-4-6-12(10-14(17)5-2)13-7-8-15(16)11(3)9-13;1-4-7-9(5-2)8-11-10-6-3;1-2;/h7-9,12H,4-6,10H2,1-3H3;4-7,10H,1-3H3;1-2H;/q;-2;;+1/b;7-4-,9-5+;;.
What are the key properties of potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine?
potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine has a molecular weight of 468.15 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;acetylene;5-(4-chloro-3-methylphenyl)octan-3-one;N-[[(Z,2E)-2-ethylidenepent-3-enylidene]amino]ethanamine is sourced from PubChem (CID 176969238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).