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

C16H16Cl3N4O+ — CID 135867652

IUPAC4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide
SMILESCCC/C(=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1ccccc1
InChIInChI=1S/C16H15Cl3N4O/c1-2-6-10(9-7-4-3-5-8-9)22-23-16(24)14-11(17)13(20)12(18)15(19)21-14/h3-5,7-8H,2,6H2,1H3,(H2,20,21)(H,23,24)/p+1/b22-10-
InChIKeyNOCQJAQBTZAOND-YVNNLAQVSA-O
MW386.69 g/mol
LogP3.98
Rot. Bonds5

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

4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide (PubChem CID 135867652) has the molecular formula C16H16Cl3N4O+ and a molecular weight of 386.69 g/mol. Its IUPAC name is 4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide
PubChem CID135867652
Molecular FormulaC16H16Cl3N4O+
Molecular Weight386.69 g/mol
Exact Mass385.04
IUPAC Name4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide
SMILESCCC/C(=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1ccccc1
InChIInChI=1S/C16H15Cl3N4O/c1-2-6-10(9-7-4-3-5-8-9)22-23-16(24)14-11(17)13(20)12(18)15(19)21-14/h3-5,7-8H,2,6H2,1H3,(H2,20,21)(H,23,24)/p+1/b22-10-
InChIKeyNOCQJAQBTZAOND-YVNNLAQVSA-O
XLogP3.98
TPSA81.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.69
LogP ≤ 53.98
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-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6392052
4-amino-3,5,6-trichloro-N-[(E)-1-(2,6-difluorophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135850551
4-amino-3,5,6-trichloro-N-[(Z)-3-phenylpropylideneamino]pyridin-1-ium-2-carboxamide
CID 135938159
2-methyl-N-[(Z)-1-phenylbutylideneamino]benzamide
CID 6520046
3,4-dimethoxy-N-(1-phenylbutylideneamino)benzamide
CID 3988968
4-amino-3,5,6-trichloro-N-[(Z)-1-(4-nitrophenyl)ethylideneamino]pyridin-1-ium-2-carboxamide
CID 135911889
4-benzamido-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6367877
N-(1-phenylbutylideneamino)-2-propoxybenzamide
CID 4931478
[(Z)-1-(4-chlorophenyl)butylideneamino]urea
CID 8971834
2-phenoxy-N-(1-phenylbutylideneamino)acetamide
CID 4504104
4-(2-methylpropoxy)-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6390070
3-iodo-4-methoxy-N-[(E)-1-phenylbutylideneamino]benzamide
CID 6117993

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide?
The IUPAC name of 4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide (CID 135867652) is 4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide is CCC/C(=N/NC(=O)c1[nH+]c(Cl)c(Cl)c(N)c1Cl)c1ccccc1.
What is the InChIKey of 4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide?
The InChIKey is NOCQJAQBTZAOND-YVNNLAQVSA-O. The full InChI is InChI=1S/C16H15Cl3N4O/c1-2-6-10(9-7-4-3-5-8-9)22-23-16(24)14-11(17)13(20)12(18)15(19)21-14/h3-5,7-8H,2,6H2,1H3,(H2,20,21)(H,23,24)/p+1/b22-10-.
What are the key properties of 4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide?
4-amino-3,5,6-trichloro-N-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide has a molecular weight of 386.69 g/mol, XLogP of 3.98, 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-[(Z)-1-phenylbutylideneamino]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 135867652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).