2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium

C14H26N3O5+ — CID 100928241

IUPAC2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium
SMILESC=C(OC)/C(=C/C(=O)ONCCNCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C14H25N3O5/c1-11(21-5)12(14(19)20)10-13(18)22-16-7-6-15-8-9-17(2,3)4/h10,15-16H,1,6-9H2,2-5H3/p+1/b12-10-
InChIKeyWKLMZQAARHSQHL-BENRWUELSA-O
MW316.38 g/mol
LogP-0.50
Rot. Bonds11

About 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium

2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium (PubChem CID 100928241) has the molecular formula C14H26N3O5+ and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium
PubChem CID100928241
Molecular FormulaC14H26N3O5+
Molecular Weight316.38 g/mol
Exact Mass316.19
IUPAC Name2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium
SMILESC=C(OC)/C(=C/C(=O)ONCCNCC[N+](C)(C)C)C(=O)O
InChIInChI=1S/C14H25N3O5/c1-11(21-5)12(14(19)20)10-13(18)22-16-7-6-15-8-9-17(2,3)4/h10,15-16H,1,6-9H2,2-5H3/p+1/b12-10-
InChIKeyWKLMZQAARHSQHL-BENRWUELSA-O
XLogP-0.50
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium with MolForge

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Related Compounds

(2E)-4-bromo-2-(1-methoxyethenyl)penta-2,4-dienoic acid
CID 168943450
(Z)-4-methoxy-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 174862788
trimethyl-[2-(2-methylprop-2-enoylamino)ethyl]azanium;hydroiodide
CID 118388931
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium
CID 6434679
2-[2-[carboxymethyl(propan-2-yl)amino]ethylamino]ethyl-trimethylazanium
CID 176601656
4-O-(2-aminoethylamino) 1-O-methyl (E)-but-2-enedioate
CID 130312327
2-methylprop-2-enamide;methyl prop-2-enoate;prop-2-enoic acid;trimethyl(propyl)azanium;chloride
CID 161415798
ethane-1,2-diol;methyl prop-2-enoate;bis(2-methylprop-2-enoic acid)
CID 175208053
trimethyl-[2-[[(E)-4-oxo-4-[2-(trimethylazaniumyl)ethylamino]but-2-enoyl]amino]ethyl]azanium diiodide
CID 6434678
2-methoxycarbonylprop-2-enyl(trimethyl)azanium chloride
CID 174784224
formohydrazide;2-methylprop-2-enoic acid
CID 174754589
[2-(2-aminoethylamino)ethylamino] 2-methylbut-2-enoate
CID 174684346

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium?
The IUPAC name of 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium (CID 100928241) is 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium?
The canonical SMILES for 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium is C=C(OC)/C(=C/C(=O)ONCCNCC[N+](C)(C)C)C(=O)O.
What is the InChIKey of 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium?
The InChIKey is WKLMZQAARHSQHL-BENRWUELSA-O. The full InChI is InChI=1S/C14H25N3O5/c1-11(21-5)12(14(19)20)10-13(18)22-16-7-6-15-8-9-17(2,3)4/h10,15-16H,1,6-9H2,2-5H3/p+1/b12-10-.
What are the key properties of 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium?
2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium has a molecular weight of 316.38 g/mol, XLogP of -0.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2Z)-3-carboxy-4-methoxypenta-2,4-dienoyl]oxyamino]ethylamino]ethyl-trimethylazanium is sourced from PubChem (CID 100928241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).