N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate

C31H43F4N3O3 — CID 135392035

IUPACN-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(C(=O)NN=Cc2ccc(F)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H42FN3O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-33-23-20-27(21-24-33)29(34)32-31-25-26-16-18-28(30)19-17-26;3-2(4,5)1(6)7/h16-21,23-25H,2-15,22H2,1H3;(H,6,7)
InChIKeyMSGPWRWRZLOUNZ-UHFFFAOYSA-N
MW581.70 g/mol
LogP6.66
Rot. Bonds18

About N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate

N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 135392035) has the molecular formula C31H43F4N3O3 and a molecular weight of 581.70 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
PubChem CID135392035
Molecular FormulaC31H43F4N3O3
Molecular Weight581.70 g/mol
Exact Mass581.32
IUPAC NameN-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(C(=O)NN=Cc2ccc(F)cc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C29H42FN3O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-33-23-20-27(21-24-33)29(34)32-31-25-26-16-18-28(30)19-17-26;3-2(4,5)1(6)7/h16-21,23-25H,2-15,22H2,1H3;(H,6,7)
InChIKeyMSGPWRWRZLOUNZ-UHFFFAOYSA-N
XLogP6.66
TPSA85.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide
CID 135391962
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]benzoate
CID 2403681
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
N-[(Z)-(4-fluorophenyl)methylideneamino]-4-methylbenzamide
CID 5405739
3-fluoro-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3886255
N-[(4-fluorophenyl)methylideneamino]benzamide
CID 724426
2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3671539
1-hexyl-N-[6-[(1-hexylpyridin-1-ium-4-carbonyl)amino]hexyl]pyridin-1-ium-4-carboxamide
CID 11467950
N,N'-bis[(Z)-(4-fluorophenyl)methylideneamino]decanediamide
CID 6277081
N-[(E)-(4-fluorophenyl)methylideneamino]-4-methoxybenzamide
CID 6870619

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate (CID 135392035) is N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate is CCCCCCCCCCCCCCCC[n+]1ccc(C(=O)NN=Cc2ccc(F)cc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is MSGPWRWRZLOUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42FN3O.C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-33-23-20-27(21-24-33)29(34)32-31-25-26-16-18-28(30)19-17-26;3-2(4,5)1(6)7/h16-21,23-25H,2-15,22H2,1H3;(H,6,7).
What are the key properties of N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 581.70 g/mol, XLogP of 6.66, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methylideneamino]-1-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 135392035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).