[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

C16H19Cl3N3O3+ — CID 7224680

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESNc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NCCC2=CCCCC2)c1Cl
InChIInChI=1S/C16H18Cl3N3O3/c17-11-13(20)12(18)15(19)22-14(11)16(24)25-8-10(23)21-7-6-9-4-2-1-3-5-9/h4H,1-3,5-8H2,(H2,20,22)(H,21,23)/p+1
InChIKeyYUBWOXVIWGNHEM-UHFFFAOYSA-O
MW407.71 g/mol
LogP3.21
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (PubChem CID 7224680) has the molecular formula C16H19Cl3N3O3+ and a molecular weight of 407.71 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
PubChem CID7224680
Molecular FormulaC16H19Cl3N3O3+
Molecular Weight407.71 g/mol
Exact Mass406.05
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
SMILESNc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NCCC2=CCCCC2)c1Cl
InChIInChI=1S/C16H18Cl3N3O3/c17-11-13(20)12(18)15(19)22-14(11)16(24)25-8-10(23)21-7-6-9-4-2-1-3-5-9/h4H,1-3,5-8H2,(H2,20,22)(H,21,23)/p+1
InChIKeyYUBWOXVIWGNHEM-UHFFFAOYSA-O
XLogP3.21
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.71
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2390717
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519612
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 7997425
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 9466637
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 55313986
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 2586495
N-[2-(cyclohexen-1-yl)ethyl]-2-(2,3-dichlorophenoxy)acetamide
CID 2483307
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648906
N-[2-(cyclohexen-1-yl)ethyl]-2-iodoacetamide
CID 64788173
N-[2-(cyclohexen-1-yl)ethyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 7713905
4-chloro-N-[2-(cyclohexen-1-yl)ethyl]butanamide
CID 4277806
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-(4-methylphenyl)acetate
CID 55392642

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate (CID 7224680) is [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is Nc1c(Cl)c(Cl)[nH+]c(C(=O)OCC(=O)NCCC2=CCCCC2)c1Cl.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
The InChIKey is YUBWOXVIWGNHEM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18Cl3N3O3/c17-11-13(20)12(18)15(19)22-14(11)16(24)25-8-10(23)21-7-6-9-4-2-1-3-5-9/h4H,1-3,5-8H2,(H2,20,22)(H,21,23)/p+1.
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate?
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate has a molecular weight of 407.71 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate is sourced from PubChem (CID 7224680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).