N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide

C27H39FIN3O — CID 135391962

IUPACN-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide
SMILESCCCCCCCCCCCCCC[n+]1ccc(C(=O)NN=Cc2ccc(F)cc2)cc1.[I-]
InChIInChI=1S/C27H38FN3O.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31-21-18-25(19-22-31)27(32)30-29-23-24-14-16-26(28)17-15-24;/h14-19,21-23H,2-13,20H2,1H3;1H
InChIKeyQDRHFYVTEBJWII-UHFFFAOYSA-N
MW567.53 g/mol
LogP3.58
Rot. Bonds16

About N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide

N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide (PubChem CID 135391962) has the molecular formula C27H39FIN3O and a molecular weight of 567.53 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide
PubChem CID135391962
Molecular FormulaC27H39FIN3O
Molecular Weight567.53 g/mol
Exact Mass567.21
IUPAC NameN-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide
SMILESCCCCCCCCCCCCCC[n+]1ccc(C(=O)NN=Cc2ccc(F)cc2)cc1.[I-]
InChIInChI=1S/C27H38FN3O.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31-21-18-25(19-22-31)27(32)30-29-23-24-14-16-26(28)17-15-24;/h14-19,21-23H,2-13,20H2,1H3;1H
InChIKeyQDRHFYVTEBJWII-UHFFFAOYSA-N
XLogP3.58
TPSA45.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.53
LogP ≤ 53.58
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': 'iodine', '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-hexadecylpyridin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
CID 135392035
4-fluoro-N-[(E)-(4-fluorophenyl)methylideneamino]benzamide
CID 5333155
4-fluoro-N-[(Z)-(4-fluorophenyl)methylideneamino]benzamide
CID 5394348
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
4-tert-butyl-N-[(4-fluorophenyl)methylideneamino]benzamide
CID 679105
2-[(4-fluorobenzoyl)amino]-N-[(4-heptoxyphenyl)methylideneamino]benzamide
CID 3671539
4-[[(4-fluorobenzoyl)hydrazinylidene]methyl]benzoate
CID 2403681
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-tetradecylpyridin-1-ium-4-carboxamide iodide?
The IUPAC name of N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide (CID 135391962) is N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide.
What is the SMILES notation for N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide?
The canonical SMILES for N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide is CCCCCCCCCCCCCC[n+]1ccc(C(=O)NN=Cc2ccc(F)cc2)cc1.[I-].
What is the InChIKey of N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide?
The InChIKey is QDRHFYVTEBJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN3O.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-31-21-18-25(19-22-31)27(32)30-29-23-24-14-16-26(28)17-15-24;/h14-19,21-23H,2-13,20H2,1H3;1H.
What are the key properties of N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide?
N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide has a molecular weight of 567.53 g/mol, XLogP of 3.58, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methylideneamino]-1-tetradecylpyridin-1-ium-4-carboxamide iodide is sourced from PubChem (CID 135391962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).