bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate

C46H68Br2N4O — CID 70455978

IUPACbis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
SMILESCCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.CCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.O.[Br-].[Br-]
InChIInChI=1S/2C23H33N2.2BrH.H2O/c2*1-4-7-8-9-18-24-19-16-22(17-20-24)11-10-21-12-14-23(15-13-21)25(5-2)6-3;;;/h2*10-17,19-20H,4-9,18H2,1-3H3;2*1H;1H2/q2*+1;;;/p-2
InChIKeySEIWWENRVLENQD-UHFFFAOYSA-L
MW852.89 g/mol
LogP4.33
Rot. Bonds20

About bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate

bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate (PubChem CID 70455978) has the molecular formula C46H68Br2N4O and a molecular weight of 852.89 g/mol. Its IUPAC name is bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate.

Molecular Properties

Compound Namebis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
PubChem CID70455978
Molecular FormulaC46H68Br2N4O
Molecular Weight852.89 g/mol
Exact Mass850.38
IUPAC Namebis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate
SMILESCCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.CCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.O.[Br-].[Br-]
InChIInChI=1S/2C23H33N2.2BrH.H2O/c2*1-4-7-8-9-18-24-19-16-22(17-20-24)11-10-21-12-14-23(15-13-21)25(5-2)6-3;;;/h2*10-17,19-20H,4-9,18H2,1-3H3;2*1H;1H2/q2*+1;;;/p-2
InChIKeySEIWWENRVLENQD-UHFFFAOYSA-L
XLogP4.33
TPSA45.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.89
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-(1-docosylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 177391959
N,N-diethyl-4-[2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809416
N,N-diethyl-4-[(E)-2-(1-octadecylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 67809410
4-[(E)-2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-diethylaniline
CID 122579493
carbanide;4-[(E)-2-[1-[6-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]hexyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 158421229
4-[(E)-2-(1-dodecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline bromide
CID 15250423
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-[2-(1-hexadecylpyridin-1-ium-4-yl)ethenyl]-N,N-dimethylaniline
CID 4166459
4-[2-(1-butylpyridin-1-ium-4-yl)ethenyl]-N,N-didodecylaniline iodide
CID 160525428
N,N-dimethyl-4-[2-(1-pentylpyridin-1-ium-4-yl)ethenyl]aniline
CID 76565847
4-[2-[1-[2-[2-[4-[2-[4-(diethylamino)phenyl]ethenyl]pyridin-1-ium-1-yl]ethoxy]ethyl]pyridin-1-ium-4-yl]ethenyl]-N,N-diethylaniline
CID 75984107

Frequently Asked Questions

What is the IUPAC name of bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate?
The IUPAC name of bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate (CID 70455978) is bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate.
What is the SMILES notation for bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate?
The canonical SMILES for bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate is CCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.CCCCCC[n+]1ccc(C=Cc2ccc(N(CC)CC)cc2)cc1.O.[Br-].[Br-].
What is the InChIKey of bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate?
The InChIKey is SEIWWENRVLENQD-UHFFFAOYSA-L. The full InChI is InChI=1S/2C23H33N2.2BrH.H2O/c2*1-4-7-8-9-18-24-19-16-22(17-20-24)11-10-21-12-14-23(15-13-21)25(5-2)6-3;;;/h2*10-17,19-20H,4-9,18H2,1-3H3;2*1H;1H2/q2*+1;;;/p-2.
What are the key properties of bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate?
bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate has a molecular weight of 852.89 g/mol, XLogP of 4.33, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N,N-diethyl-4-[2-(1-hexylpyridin-1-ium-4-yl)ethenyl]aniline);dibromide;hydrate is sourced from PubChem (CID 70455978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).