4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide

C16H22BrN5 — CID 122538081

IUPAC4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide
SMILESCN(C)c1ccc(/N=N/c2cc[n+](CCCN)cc2)cc1.[Br-]
InChIInChI=1S/C16H22N5.BrH/c1-20(2)16-6-4-14(5-7-16)18-19-15-8-12-21(13-9-15)11-3-10-17;/h4-9,12-13H,3,10-11,17H2,1-2H3;1H/q+1;/p-1
InChIKeyWYPMLCLFDGFHSL-UHFFFAOYSA-M
MW364.29 g/mol
LogP-0.19
Rot. Bonds6

About 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide

4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide (PubChem CID 122538081) has the molecular formula C16H22BrN5 and a molecular weight of 364.29 g/mol. Its IUPAC name is 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide.

Molecular Properties

Compound Name4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide
PubChem CID122538081
Molecular FormulaC16H22BrN5
Molecular Weight364.29 g/mol
Exact Mass363.11
IUPAC Name4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide
SMILESCN(C)c1ccc(/N=N/c2cc[n+](CCCN)cc2)cc1.[Br-]
InChIInChI=1S/C16H22N5.BrH/c1-20(2)16-6-4-14(5-7-16)18-19-15-8-12-21(13-9-15)11-3-10-17;/h4-9,12-13H,3,10-11,17H2,1-2H3;1H/q+1;/p-1
InChIKeyWYPMLCLFDGFHSL-UHFFFAOYSA-M
XLogP-0.19
TPSA57.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.29
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[1-(3-aminopropyl)pyridin-1-ium-4-yl]butylideneamino]-N,N-dimethylaniline
CID 145155353
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
4-[[1-[6-[4-[(4-aminophenyl)diazenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]diazenyl]aniline
CID 58687256
4-[[1-(5-aminopentyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline
CID 122549887
3-(4-methylpyridin-1-ium-1-yl)propan-1-amine bromide
CID 162340463
4-[(4-chlorophenyl)diazenyl]-N,N-dimethylaniline
CID 17226
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
4-[[1-[4-[2-[[4-(dimethylamino)phenyl]diazenyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-2-yl]diazenyl]-N,N-dimethylaniline
CID 58671803
1-decyl-N,N-dimethylpyridin-1-ium-4-amine iodide
CID 71323910
1-N'-(1-aminoethyl)-1-N'-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]ethane-1,1-diamine
CID 89354990
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
4-[(4-iodophenyl)diazenyl]-N,N-dimethylaniline
CID 577894

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide?
The IUPAC name of 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide (CID 122538081) is 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide.
What is the SMILES notation for 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide?
The canonical SMILES for 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide is CN(C)c1ccc(/N=N/c2cc[n+](CCCN)cc2)cc1.[Br-].
What is the InChIKey of 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide?
The InChIKey is WYPMLCLFDGFHSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H22N5.BrH/c1-20(2)16-6-4-14(5-7-16)18-19-15-8-12-21(13-9-15)11-3-10-17;/h4-9,12-13H,3,10-11,17H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide?
4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide has a molecular weight of 364.29 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-aminopropyl)pyridin-1-ium-4-yl]diazenyl]-N,N-dimethylaniline bromide is sourced from PubChem (CID 122538081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).