1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine

C21H30BrN4+ — CID 135312707

IUPAC1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine
SMILESCCCCCC[n+]1ccc(/C=N/N(CCC(N)Br)c2ccccc2)cc1
InChIInChI=1S/C21H30BrN4/c1-2-3-4-8-14-25-15-11-19(12-16-25)18-24-26(17-13-21(22)23)20-9-6-5-7-10-20/h5-7,9-12,15-16,18,21H,2-4,8,13-14,17,23H2,1H3/q+1
InChIKeyRKPPUIKRTJOPFP-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.46
Rot. Bonds11

About 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine

1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine (PubChem CID 135312707) has the molecular formula C21H30BrN4+ and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound Name1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine
PubChem CID135312707
Molecular FormulaC21H30BrN4+
Molecular Weight418.40 g/mol
Exact Mass417.16
IUPAC Name1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine
SMILESCCCCCC[n+]1ccc(/C=N/N(CCC(N)Br)c2ccccc2)cc1
InChIInChI=1S/C21H30BrN4/c1-2-3-4-8-14-25-15-11-19(12-16-25)18-24-26(17-13-21(22)23)20-9-6-5-7-10-20/h5-7,9-12,15-16,18,21H,2-4,8,13-14,17,23H2,1H3/q+1
InChIKeyRKPPUIKRTJOPFP-UHFFFAOYSA-N
XLogP4.46
TPSA45.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]aniline
CID 143565582
2-[3-(N-[(E)-(1-pentylpyridin-1-ium-4-yl)methylideneamino]anilino)propyl]isoindole-1,3-dione bromide
CID 122538174
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
1-octadecyl-4-[(E)-2-phenylethenyl]pyridin-1-ium
CID 44630420
N-[[1-(2-aminoethyl)pyridin-1-ium-4-yl]methylideneamino]-N-methylaniline
CID 76745592
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-(benzylideneamino)-N-[(3S)-3,7-dimethyloct-7-enyl]aniline
CID 162802128
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-dihexyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 19067595
N,N-dimethyl-4-[(E)-2-(1-tetracosylpyridin-1-ium-4-yl)ethenyl]aniline
CID 177488015
4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
4-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine?
The IUPAC name of 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine (CID 135312707) is 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine?
The canonical SMILES for 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine is CCCCCC[n+]1ccc(/C=N/N(CCC(N)Br)c2ccccc2)cc1.
What is the InChIKey of 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine?
The InChIKey is RKPPUIKRTJOPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BrN4/c1-2-3-4-8-14-25-15-11-19(12-16-25)18-24-26(17-13-21(22)23)20-9-6-5-7-10-20/h5-7,9-12,15-16,18,21H,2-4,8,13-14,17,23H2,1H3/q+1.
What are the key properties of 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine?
1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine has a molecular weight of 418.40 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N'-[(E)-(1-hexylpyridin-1-ium-4-yl)methylideneamino]-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 135312707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).