N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline

C18H24N3+ — CID 143565582

IUPACN-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
SMILESCCCCC[n+]1ccc(/C=N/N(C)c2ccccc2)cc1
InChIInChI=1S/C18H24N3/c1-3-4-8-13-21-14-11-17(12-15-21)16-19-20(2)18-9-6-5-7-10-18/h5-7,9-12,14-16H,3-4,8,13H2,1-2H3/q+1
InChIKeyLEXLDQLZWXUQHI-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.63
Rot. Bonds7

About N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline

N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline (PubChem CID 143565582) has the molecular formula C18H24N3+ and a molecular weight of 282.41 g/mol. Its IUPAC name is N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline.

Molecular Properties

Compound NameN-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
PubChem CID143565582
Molecular FormulaC18H24N3+
Molecular Weight282.41 g/mol
Exact Mass282.20
IUPAC NameN-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
SMILESCCCCC[n+]1ccc(/C=N/N(C)c2ccccc2)cc1
InChIInChI=1S/C18H24N3/c1-3-4-8-13-21-14-11-17(12-15-21)16-19-20(2)18-9-6-5-7-10-18/h5-7,9-12,14-16H,3-4,8,13H2,1-2H3/q+1
InChIKeyLEXLDQLZWXUQHI-UHFFFAOYSA-N
XLogP3.63
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.63
H-Bond Donors ≤ 50
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

N-methyl-N-[(E)-[1-[6-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 23117094
N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592
N-methyl-N-[(E)-[1-[2-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58121438
1,5-dibromopentane;N-methyl-N-[(E)-[1-[5-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]aniline;N-methyl-N-[(E)-pyridin-4-ylmethylideneamino]aniline;dibromide
CID 172971431
N-methyl-N-[(E)-[1-[6-[9-[(E)-[methyl(phenyl)hydrazinylidene]methyl]acridin-10-ium-10-yl]hexyl]pyridin-1-ium-4-yl]methylideneamino]aniline
CID 58637435
N,N-dimethyl-4-[[1-[3-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]diazenyl]aniline dibromide
CID 172919753
1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine
CID 135312707
4-methoxy-N-[(E)-[1-[5-[4-[(E)-[(4-methoxyphenyl)-methylhydrazinylidene]methyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 58637419
1-S-[2-[4-[(E)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] 4-S-[2-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]ethyl] butanebis(thioate) dichloride
CID 158063089
N-[(4-hexoxyphenyl)methylideneamino]-N-methylaniline
CID 143565465
N,N-diethyl-4-[[methyl(phenyl)hydrazinylidene]methyl]aniline
CID 54333940
N,N-dimethyl-4-[[1-[6-[4-[(Z)-[methyl(phenyl)hydrazinylidene]methyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-2-yl]diazenyl]aniline dichloride
CID 172953453

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline?
The IUPAC name of N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline (CID 143565582) is N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline.
What is the SMILES notation for N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline?
The canonical SMILES for N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline is CCCCC[n+]1ccc(/C=N/N(C)c2ccccc2)cc1.
What is the InChIKey of N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline?
The InChIKey is LEXLDQLZWXUQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N3/c1-3-4-8-13-21-14-11-17(12-15-21)16-19-20(2)18-9-6-5-7-10-18/h5-7,9-12,14-16H,3-4,8,13H2,1-2H3/q+1.
What are the key properties of N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline?
N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline has a molecular weight of 282.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline is sourced from PubChem (CID 143565582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).