[2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide

C42H68Br2N4O4 — CID 164612806

IUPAC[2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide
SMILESC=CCc1ccc(OCC[N+](C)(C)CC(=O)NCCCCCC)c(-c2ccc(OCC[N+](C)(C)CC(=O)NCCCCCC)c(CC=C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C42H66N4O4.2BrH/c1-9-13-15-17-25-43-41(47)33-45(5,6)27-29-49-39-24-22-36(32-37(39)20-12-4)38-31-35(19-11-3)21-23-40(38)50-30-28-46(7,8)34-42(48)44-26-18-16-14-10-2;;/h11-12,21-24,31-32H,3-4,9-10,13-20,25-30,33-34H2,1-2,5-8H3;2*1H
InChIKeyLDSZBQPTDXMESS-UHFFFAOYSA-N
MW852.84 g/mol
LogP1.12
Rot. Bonds27

About [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide

[2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide (PubChem CID 164612806) has the molecular formula C42H68Br2N4O4 and a molecular weight of 852.84 g/mol. Its IUPAC name is [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide.

Molecular Properties

Compound Name[2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide
PubChem CID164612806
Molecular FormulaC42H68Br2N4O4
Molecular Weight852.84 g/mol
Exact Mass850.36
IUPAC Name[2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide
SMILESC=CCc1ccc(OCC[N+](C)(C)CC(=O)NCCCCCC)c(-c2ccc(OCC[N+](C)(C)CC(=O)NCCCCCC)c(CC=C)c2)c1.[Br-].[Br-]
InChIInChI=1S/C42H66N4O4.2BrH/c1-9-13-15-17-25-43-41(47)33-45(5,6)27-29-49-39-24-22-36(32-37(39)20-12-4)38-31-35(19-11-3)21-23-40(38)50-30-28-46(7,8)34-42(48)44-26-18-16-14-10-2;;/h11-12,21-24,31-32H,3-4,9-10,13-20,25-30,33-34H2,1-2,5-8H3;2*1H
InChIKeyLDSZBQPTDXMESS-UHFFFAOYSA-N
XLogP1.12
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500852.84
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenoxy]propyl-dimethyl-[2-oxo-2-(pentylamino)ethyl]azanium
CID 164617096
[2-(dibutylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(dibutylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium
CID 164614938
4-(2-dodecoxy-5-prop-2-enylphenyl)-2-prop-2-enylphenol
CID 155030696
bis(10-bromodecyl(triphenyl)phosphanium);1,10-dibromodecane;2-(4-hydroxy-3-prop-2-enylphenyl)-4-prop-2-enylphenol;10-[4-(2-hydroxy-5-prop-2-enylphenyl)-2-prop-2-enylphenoxy]decyl-triphenylphosphanium;2-prop-2-enyl-4-(5-prop-2-enyl-2-undecoxyphenyl)phenol;triphenyl-[10-[2-prop-2-enyl-4-(5-prop-2-enyl-2-undecoxyphenyl)phenoxy]decyl]phosphanium;hexabromide
CID 161260000
[2-[6-[[2-[dimethyl(octyl)azaniumyl]acetyl]amino]hexylamino]-2-oxoethyl]-dimethyl-octylazanium
CID 122212878
12-[dimethyl-[2-(octylamino)-2-oxoethyl]azaniumyl]dodecyl-dimethyl-[2-(octylamino)-2-oxoethyl]azanium
CID 134154384
N-butyl-2-(2-methoxy-4-prop-2-enylphenoxy)acetamide
CID 78767935
N-[2-hydroxy-3-(4-methoxy-3-prop-2-enylphenyl)-5-prop-2-enylphenyl]dodecanamide
CID 127046377
N-[5-[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(4-phenylphenyl)acetamide
CID 16994404
2,3-difluoro-1-[3-fluoro-4-(4-prop-2-enylphenyl)phenyl]-4-heptoxybenzene
CID 20621635
[2-(4-methoxy-3-prop-2-enylphenyl)-4-prop-2-enylphenyl] acetate
CID 45269977
benzyl-[2-(dodecylamino)-2-oxoethyl]-dimethylazanium
CID 7536

Frequently Asked Questions

What is the IUPAC name of [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide?
The IUPAC name of [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide (CID 164612806) is [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide.
What is the SMILES notation for [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide?
The canonical SMILES for [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide is C=CCc1ccc(OCC[N+](C)(C)CC(=O)NCCCCCC)c(-c2ccc(OCC[N+](C)(C)CC(=O)NCCCCCC)c(CC=C)c2)c1.[Br-].[Br-].
What is the InChIKey of [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide?
The InChIKey is LDSZBQPTDXMESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H66N4O4.2BrH/c1-9-13-15-17-25-43-41(47)33-45(5,6)27-29-49-39-24-22-36(32-37(39)20-12-4)38-31-35(19-11-3)21-23-40(38)50-30-28-46(7,8)34-42(48)44-26-18-16-14-10-2;;/h11-12,21-24,31-32H,3-4,9-10,13-20,25-30,33-34H2,1-2,5-8H3;2*1H.
What are the key properties of [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide?
[2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide has a molecular weight of 852.84 g/mol, XLogP of 1.12, 27 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hexylamino)-2-oxoethyl]-[2-[2-[4-[2-[[2-(hexylamino)-2-oxoethyl]-dimethylazaniumyl]ethoxy]-3-prop-2-enylphenyl]-4-prop-2-enylphenoxy]ethyl]-dimethylazanium dibromide is sourced from PubChem (CID 164612806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).