4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide

C12H16Cl3N4O+ — CID 135850574

IUPAC4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide
SMILESCCC(/C=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)CC
InChIInChI=1S/C12H15Cl3N4O/c1-3-6(4-2)5-17-19-12(20)10-7(13)9(16)8(14)11(15)18-10/h5-6H,3-4H2,1-2H3,(H2,16,18)(H,19,20)/p+1/b17-5+
InChIKeyIHYNKANETPIBTL-YAXRCOADSA-O
MW338.65 g/mol
LogP3.19
Rot. Bonds5

About 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide

4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135850574) has the molecular formula C12H16Cl3N4O+ and a molecular weight of 338.65 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135850574
Molecular FormulaC12H16Cl3N4O+
Molecular Weight338.65 g/mol
Exact Mass337.04
IUPAC Name4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide
SMILESCCC(/C=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)CC
InChIInChI=1S/C12H15Cl3N4O/c1-3-6(4-2)5-17-19-12(20)10-7(13)9(16)8(14)11(15)18-10/h5-6H,3-4H2,1-2H3,(H2,16,18)(H,19,20)/p+1/b17-5+
InChIKeyIHYNKANETPIBTL-YAXRCOADSA-O
XLogP3.19
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.65
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3,5,6-trichloro-N-[(Z)-3-phenylpropylideneamino]pyridin-1-ium-2-carboxamide
CID 135938159
4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide
CID 135867652
4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135850551
N-[(Z)-2-ethylbutylideneamino]-3,4,5-trimethoxybenzamide
CID 9231940
4-amino-3,5,6-trichloro-N-[(E)-[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methylideneamino]pyridin-1-ium-2-carboxamide
CID 135830089
4-amino-3,5,6-trichloro-N-[(E)-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]methylideneamino]pyridin-1-ium-2-carboxamide
CID 135590406
4-amino-3,5,6-trichloro-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]pyridin-1-ium-2-carboxamide
CID 135904782
4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide
CID 135830107
pentyl 4-amino-3,5,6-trichloropyridin-1-ium-2-carboxylate
CID 6995369
4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135911889
4-amino-3,5,6-trichloro-N-[(E)-1-(2-methoxyphenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135830115
3-bromo-4-ethoxy-N-[(Z)-2-ethylbutylideneamino]-5-methoxybenzamide
CID 9466681

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide (CID 135850574) is 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide is CCC(/C=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)CC.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is IHYNKANETPIBTL-YAXRCOADSA-O. The full InChI is InChI=1S/C12H15Cl3N4O/c1-3-6(4-2)5-17-19-12(20)10-7(13)9(16)8(14)11(15)18-10/h5-6H,3-4H2,1-2H3,(H2,16,18)(H,19,20)/p+1/b17-5+.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 338.65 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5,6-trichloro-N-[(E)-2-ethylbutylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135850574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).