4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane

C114H192N18S4+4 — CID 161248246

IUPAC4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane
SMILESC.CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCC)c1/N=N/c1ccc(CCCSSCCNc2ccc(/N=N/c3n(CCCCCCCCCCCCCCCC)cc[n+]3CCCCCCCCCCCCCCCC)cc2)cc1.Cn1cc[n+](C)c1/N=N/c1ccc(NCCSSCCCc2ccc(/N=N/c3[nH]cc[n+]3C)cc2)cc1
InChIInChI=1S/C87H154N9S2.C26H31N9S2.CH4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-72-93-76-77-94(73-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)86(93)91-89-84-65-63-82(64-66-84)62-61-80-97-98-81-71-88-83-67-69-85(70-68-83)90-92-87-95(74-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-79-96(87)75-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;1-33-16-14-28-25(33)31-29-23-8-6-21(7-9-23)5-4-19-36-37-20-15-27-22-10-12-24(13-11-22)30-32-26-34(2)17-18-35(26)3;/h63-70,76-79H,5-62,71-75,80-81H2,1-4H3;6-14,16-18H,4-5,15,19-20H2,1-3H3;1H4/q+1;;/p+3/b;31-29+;
InChIKeyVAXQMLIPBNAZTD-SOGQULACSA-Q
MW1943.18 g/mol
LogP36.94
Rot. Bonds86

About 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane

4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane (PubChem CID 161248246) has the molecular formula C114H192N18S4+4 and a molecular weight of 1943.18 g/mol. Its IUPAC name is 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane.

Molecular Properties

Compound Name4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane
PubChem CID161248246
Molecular FormulaC114H192N18S4+4
Molecular Weight1943.18 g/mol
Exact Mass1941.44
IUPAC Name4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane
SMILESC.CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCC)c1/N=N/c1ccc(CCCSSCCNc2ccc(/N=N/c3n(CCCCCCCCCCCCCCCC)cc[n+]3CCCCCCCCCCCCCCCC)cc2)cc1.Cn1cc[n+](C)c1/N=N/c1ccc(NCCSSCCCc2ccc(/N=N/c3[nH]cc[n+]3C)cc2)cc1
InChIInChI=1S/C87H154N9S2.C26H31N9S2.CH4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-72-93-76-77-94(73-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)86(93)91-89-84-65-63-82(64-66-84)62-61-80-97-98-81-71-88-83-67-69-85(70-68-83)90-92-87-95(74-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-79-96(87)75-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;1-33-16-14-28-25(33)31-29-23-8-6-21(7-9-23)5-4-19-36-37-20-15-27-22-10-12-24(13-11-22)30-32-26-34(2)17-18-35(26)3;/h63-70,76-79H,5-62,71-75,80-81H2,1-4H3;6-14,16-18H,4-5,15,19-20H2,1-3H3;1H4/q+1;;/p+3/b;31-29+;
InChIKeyVAXQMLIPBNAZTD-SOGQULACSA-Q
XLogP36.94
TPSA169.04 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds86
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001943.18
LogP ≤ 536.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline
CID 161248248
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]ethyl-dimethylazanium
CID 143373718
4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[6-[3-[3-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]propyl]imidazol-3-ium-1-yl]hexyl]aniline;methanesulfonoperoxoate
CID 158737191
[[[4-[3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propylamino]phenyl]diazenyl]-(methylamino)methylidene]-ethenyl-methylazanium
CID 142193063
N-[2-(2-aminoethyldisulfanyl)ethyl]-4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)diazenyl]aniline;N-[2-(2-aminoethyldisulfanyl)ethyl]-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]aniline;N-[2-(2-aminoethyldisulfanyl)ethyl]-4-[(1-ethylpyridin-1-ium-4-yl)diazenyl]aniline;N-[2-(2-aminoethyldisulfanyl)ethyl]-4-[(1-methylpyridin-1-ium-4-yl)diazenyl]aniline;4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)diazenyl]-N-[2-[2-[4-[(1,3-dimethylbenzimidazol-3-ium-2-yl)diazenyl]anilino]ethyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]ethyldisulfanyl]ethyl]aniline;4-[(1-ethylpyridin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-ethylpyridin-1-ium-4-yl)diazenyl]anilino]ethyldisulfanyl]ethyl]aniline;4-[(1-methylpyridin-1-ium-4-yl)diazenyl]-N-[2-[2-[4-[(1-methylpyridin-1-ium-4-yl)diazenyl]anilino]ethyldisulfanyl]ethyl]aniline
CID 159747560
N-[3-[[3-aminopropyl-[[3-aminopropyl(dimethoxy)silyl]oxy-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butyl]-methoxysilyl]oxy-methoxysilyl]oxy-dimethoxysilyl]propyl]-4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]aniline;dodecyl prop-2-enoate;undecyl 3-[3-[[[[3-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]propyl-dimethoxysilyl]oxy-[3-[(3-dodecoxy-3-oxopropyl)amino]propyl]-methoxysilyl]oxy-[4-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]butyl]-methoxysilyl]oxy-dimethoxysilyl]propylamino]propanoate;tetrachloride
CID 159029799
tert-butyl N-[3-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]-N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]anilino]propyl]carbamate
CID 122549241
N-[4-[4-[[1-[6-[2-[[4-(4-acetamidoanilino)phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]hexyl]-3-methylimidazol-3-ium-2-yl]diazenyl]anilino]phenyl]acetamide
CID 58671696
4-[3-(4-azaniumylbutyl)-2-[(1,4-dipentyl-2,3-dihydroquinoxalin-6-yl)diazenyl]imidazol-1-ium-1-yl]butylazanium
CID 140890689
1-octadecyl-4-[2-[2-(1-octadecylpyridin-1-ium-4-yl)ethyldisulfanyl]ethyl]pyridin-1-ium
CID 11309077
N'-(3-aminopropyl)-N'-[4-[(1,3-dipentylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine;tris(2,2,2-trifluoroacetate)
CID 158368004

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane?
The IUPAC name of 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane (CID 161248246) is 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane.
What is the SMILES notation for 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane?
The canonical SMILES for 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane is C.CCCCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCCCCCCC)c1/N=N/c1ccc(CCCSSCCNc2ccc(/N=N/c3n(CCCCCCCCCCCCCCCC)cc[n+]3CCCCCCCCCCCCCCCC)cc2)cc1.Cn1cc[n+](C)c1/N=N/c1ccc(NCCSSCCCc2ccc(/N=N/c3[nH]cc[n+]3C)cc2)cc1.
What is the InChIKey of 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane?
The InChIKey is VAXQMLIPBNAZTD-SOGQULACSA-Q. The full InChI is InChI=1S/C87H154N9S2.C26H31N9S2.CH4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-72-93-76-77-94(73-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)86(93)91-89-84-65-63-82(64-66-84)62-61-80-97-98-81-71-88-83-67-69-85(70-68-83)90-92-87-95(74-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)78-79-96(87)75-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;1-33-16-14-28-25(33)31-29-23-8-6-21(7-9-23)5-4-19-36-37-20-15-27-22-10-12-24(13-11-22)30-32-26-34(2)17-18-35(26)3;/h63-70,76-79H,5-62,71-75,80-81H2,1-4H3;6-14,16-18H,4-5,15,19-20H2,1-3H3;1H4/q+1;;/p+3/b;31-29+;.
What are the key properties of 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane?
4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane has a molecular weight of 1943.18 g/mol, XLogP of 36.94, 86 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(1,3-dihexadecylimidazol-1-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-N-[2-[3-[4-[(3-methyl-1H-imidazol-3-ium-2-yl)diazenyl]phenyl]propyldisulfanyl]ethyl]aniline;methane is sourced from PubChem (CID 161248246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).