N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide

C29H37Cl4N4O2+ — CID 173375646

IUPACN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC2=N[NH+](c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1
InChIInChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)/p+1
InChIKeyUDVIVSCMZQLZQL-UHFFFAOYSA-O
MW615.45 g/mol
LogP8.81
Rot. Bonds15

About N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide

N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide (PubChem CID 173375646) has the molecular formula C29H37Cl4N4O2+ and a molecular weight of 615.45 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide.

Molecular Properties

Compound NameN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide
PubChem CID173375646
Molecular FormulaC29H37Cl4N4O2+
Molecular Weight615.45 g/mol
Exact Mass613.17
IUPAC NameN-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide
SMILESCCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC2=N[NH+](c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1
InChIInChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)/p+1
InChIKeyUDVIVSCMZQLZQL-UHFFFAOYSA-O
XLogP8.81
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.45
LogP ≤ 58.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(5-acetamido-2-chlorophenyl)octanamide
CID 60538690
ethyl 4-chloro-5-[2-chloro-5-(tetradecanoylamino)anilino]-3-oxo-2-(2,4,6-trichlorophenyl)pyrazole-1-carboxylate
CID 21394040
N-(3,5-dichlorophenyl)nonanamide
CID 3459184
N-(3-amino-4-chlorophenyl)decanamide
CID 65447970
N-(2,5-dichlorophenyl)heptanamide
CID 3294645
N-(4-chlorophenyl)tridecanamide
CID 4195215
N-(2,5-dichlorophenyl)hexanamide
CID 5055577
N-[3-(4-aminobutanoylamino)-4-chlorophenyl]pentanamide
CID 39193099
N-(4-bromo-3-chlorophenyl)decanamide
CID 107620607
(Z)-N-[4-chloro-3-[(4,4-dimethyl-3-oxopentanoyl)amino]phenyl]octadec-9-enamide
CID 87951677
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(3,4-dimethylphenyl)dodecanamide
CID 4067786

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide?
The IUPAC name of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide (CID 173375646) is N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide.
What is the SMILES notation for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide?
The canonical SMILES for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide is CCCCCCCCCCCCCC(=O)Nc1ccc(Cl)c(NC2=N[NH+](c3c(Cl)cc(Cl)cc3Cl)C(=O)C2)c1.
What is the InChIKey of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide?
The InChIKey is UDVIVSCMZQLZQL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H36Cl4N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-27(38)34-21-14-15-22(31)25(18-21)35-26-19-28(39)37(36-26)29-23(32)16-20(30)17-24(29)33/h14-18H,2-13,19H2,1H3,(H,34,38)(H,35,36)/p+1.
What are the key properties of N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide?
N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide has a molecular weight of 615.45 g/mol, XLogP of 8.81, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[[5-oxo-1-(2,4,6-trichlorophenyl)-1,4-dihydropyrazol-1-ium-3-yl]amino]phenyl]tetradecanamide is sourced from PubChem (CID 173375646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).