N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine

C17H22N3+ — CID 73442935

IUPACN-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine
SMILESCCC[n+]1ccc(N/N=C(\C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H21N3/c1-4-11-20-12-9-17(10-13-20)19-18-15(3)16-7-5-14(2)6-8-16/h5-10,12-13H,4,11H2,1-3H3/p+1/b18-15+
InChIKeyUGCUTUSZASOGPJ-OBGWFSINSA-O
MW268.38 g/mol
LogP3.53
Rot. Bonds5

About N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine

N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine (PubChem CID 73442935) has the molecular formula C17H22N3+ and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine.

Molecular Properties

Compound NameN-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine
PubChem CID73442935
Molecular FormulaC17H22N3+
Molecular Weight268.38 g/mol
Exact Mass268.18
IUPAC NameN-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine
SMILESCCC[n+]1ccc(N/N=C(\C)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H21N3/c1-4-11-20-12-9-17(10-13-20)19-18-15(3)16-7-5-14(2)6-8-16/h5-10,12-13H,4,11H2,1-3H3/p+1/b18-15+
InChIKeyUGCUTUSZASOGPJ-OBGWFSINSA-O
XLogP3.53
TPSA28.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

3-methyl-N-[(Z)-1-(4-methylphenyl)ethylideneamino]aniline
CID 9060581
4-methyl-1-propylpyridin-1-ium iodide
CID 15904240
N-[bis(4-methylphenyl)methylideneamino]-4-methylaniline
CID 59951194
4-methoxy-N-[(E)-1-[4-[4-[(E)-N-(4-methoxyanilino)-C-methylcarbonimidoyl]phenyl]phenyl]ethylideneamino]aniline
CID 146304253
2-(N-anilino-C-methylcarbonimidoyl)-4-methylphenol
CID 5240881
2-[(Z)-N-anilino-C-methylcarbonimidoyl]-4-methylphenol
CID 136704879
4-methyl-1-propylpyridin-1-ium cyanide
CID 171571346
ethane;N-[(Z)-1-phenylethylideneamino]aniline
CID 91599108
N,N'-bis[1-(4-methylphenyl)ethylideneamino]oxamide
CID 2831844
2-methyl-1-N,1-N'-bis[(E)-1-(4-methylphenyl)ethylideneamino]prop-1-ene-1,1-diamine
CID 166987269
4-[(2Z)-2-[1-(2,5-dimethylphenyl)ethylidene]hydrazinyl]benzoic acid
CID 9012816
4-[(2Z)-2-[1-(4-propoxyphenyl)ethylidene]hydrazinyl]benzoate
CID 9012896

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine?
The IUPAC name of N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine (CID 73442935) is N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine.
What is the SMILES notation for N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine?
The canonical SMILES for N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine is CCC[n+]1ccc(N/N=C(\C)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine?
The InChIKey is UGCUTUSZASOGPJ-OBGWFSINSA-O. The full InChI is InChI=1S/C17H21N3/c1-4-11-20-12-9-17(10-13-20)19-18-15(3)16-7-5-14(2)6-8-16/h5-10,12-13H,4,11H2,1-3H3/p+1/b18-15+.
What are the key properties of N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine?
N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine has a molecular weight of 268.38 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-methylphenyl)ethylideneamino]-1-propylpyridin-1-ium-4-amine is sourced from PubChem (CID 73442935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).