N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride

C22H26Cl3N3O — CID 54607420

IUPACN-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=N\NC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C22H25Cl2N3O.ClH/c1-2-3-4-6-9-19(12-10-18-11-13-20(23)21(24)16-18)25-26-22(28)17-27-14-7-5-8-15-27;/h5,7-8,10-16H,2-4,6,9,17H2,1H3;1H/b12-10+,25-19+;
InChIKeyMRONQWURECLAOC-CRZWJEECSA-N
MW454.83 g/mol
LogP2.44
Rot. Bonds10

About N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride

N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride (PubChem CID 54607420) has the molecular formula C22H26Cl3N3O and a molecular weight of 454.83 g/mol. Its IUPAC name is N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride.

Molecular Properties

Compound NameN-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride
PubChem CID54607420
Molecular FormulaC22H26Cl3N3O
Molecular Weight454.83 g/mol
Exact Mass453.11
IUPAC NameN-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride
SMILESCCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=N\NC(=O)C[n+]1ccccc1.[Cl-]
InChIInChI=1S/C22H25Cl2N3O.ClH/c1-2-3-4-6-9-19(12-10-18-11-13-20(23)21(24)16-18)25-26-22(28)17-27-14-7-5-8-15-27;/h5,7-8,10-16H,2-4,6,9,17H2,1H3;1H/b12-10+,25-19+;
InChIKeyMRONQWURECLAOC-CRZWJEECSA-N
XLogP2.44
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
CID 131885495
[[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]thiourea
CID 131859994
N-[(E)-[(Z)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2,3,4,5,6-pentafluoroaniline
CID 92528675
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]dodecanamide
CID 6059481
N-[1-(2-chlorophenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506221
N,N'-bis[(3,4-dichlorophenyl)methylideneamino]hexanediamide
CID 4104627
N-[2-oxo-2-[(2E)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]tetradecanamide
CID 51060660
N-[2-oxo-2-[(2Z)-2-[(E)-4-phenylbut-3-en-2-ylidene]hydrazinyl]ethyl]dodecanamide
CID 6156421
N,N'-bis[1-(3,4-dichlorophenyl)ethylideneamino]octanediamide
CID 3439287
2-pyridin-1-ium-1-yl-N-[(Z)-pyridin-4-ylmethylideneamino]acetamide
CID 6132610
N-octyl-2-pyridin-1-ium-1-ylacetamide chloride
CID 71712796
N,N'-bis[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]octanediamide
CID 6321551

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride?
The IUPAC name of N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride (CID 54607420) is N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride.
What is the SMILES notation for N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride?
The canonical SMILES for N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride is CCCCCCC(/C=C/c1ccc(Cl)c(Cl)c1)=N\NC(=O)C[n+]1ccccc1.[Cl-].
What is the InChIKey of N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride?
The InChIKey is MRONQWURECLAOC-CRZWJEECSA-N. The full InChI is InChI=1S/C22H25Cl2N3O.ClH/c1-2-3-4-6-9-19(12-10-18-11-13-20(23)21(24)16-18)25-26-22(28)17-27-14-7-5-8-15-27;/h5,7-8,10-16H,2-4,6,9,17H2,1H3;1H/b12-10+,25-19+;.
What are the key properties of N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride?
N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride has a molecular weight of 454.83 g/mol, XLogP of 2.44, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-1-(3,4-dichlorophenyl)non-1-en-3-ylidene]amino]-2-pyridin-1-ium-1-ylacetamide chloride is sourced from PubChem (CID 54607420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).