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

C42H48N12O2+2 — CID 58671696

IUPACN-[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
SMILESCC(=O)Nc1ccc(Nc2ccc(/N=N/c3n(CCCCCCn4cc[n+](C)c4/N=N/c4ccc(Nc5ccc(NC(C)=O)cc5)cc4)cc[n+]3C)cc2)cc1
InChIInChI=1S/C42H46N12O2/c1-31(55)43-33-9-13-35(14-10-33)45-37-17-21-39(22-18-37)47-49-41-51(3)27-29-53(41)25-7-5-6-8-26-54-30-28-52(4)42(54)50-48-40-23-19-38(20-24-40)46-36-15-11-34(12-16-36)44-32(2)56/h9-24,27-30H,5-8,25-26H2,1-4H3,(H2,43,44,47,48,55,56)/p+2
InChIKeyJUEAIVKXWPWSID-UHFFFAOYSA-P
MW752.93 g/mol
LogP9.43
Rot. Bonds17

About 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

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 (PubChem CID 58671696) has the molecular formula C42H48N12O2+2 and a molecular weight of 752.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID58671696
Molecular FormulaC42H48N12O2+2
Molecular Weight752.93 g/mol
Exact Mass752.40
IUPAC NameN-[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
SMILESCC(=O)Nc1ccc(Nc2ccc(/N=N/c3n(CCCCCCn4cc[n+](C)c4/N=N/c4ccc(Nc5ccc(NC(C)=O)cc5)cc4)cc[n+]3C)cc2)cc1
InChIInChI=1S/C42H46N12O2/c1-31(55)43-33-9-13-35(14-10-33)45-37-17-21-39(22-18-37)47-49-41-51(3)27-29-53(41)25-7-5-6-8-26-54-30-28-52(4)42(54)50-48-40-23-19-38(20-24-40)46-36-15-11-34(12-16-36)44-32(2)56/h9-24,27-30H,5-8,25-26H2,1-4H3,(H2,43,44,47,48,55,56)/p+2
InChIKeyJUEAIVKXWPWSID-UHFFFAOYSA-P
XLogP9.43
TPSA149.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.93
LogP ≤ 59.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[1-[3-[3-[3-[2-[[4-[4-(2,5-dimethylpyrrol-1-yl)anilino]phenyl]diazenyl]-3-methylimidazol-3-ium-1-yl]propyl]imidazol-3-ium-1-yl]propyl]-3-methylimidazol-3-ium-2-yl]diazenyl]-N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]aniline
CID 58671868
N-[3-[2-[(4-acetamidophenyl)diazenyl]-3-[3-[(2,2,2-trifluoroacetyl)amino]propyl]imidazol-3-ium-1-yl]propyl]-2,2,2-trifluoroacetamide
CID 122549869
N-[4-[4-[(1,4-dimethyltetrazol-1-ium-5-yl)diazenyl]anilino]phenyl]acetamide chloride
CID 88717442
4-[[1-(5-aminopentyl)-3-methylimidazol-3-ium-2-yl]diazenyl]-N,N-dimethylaniline
CID 122549887
methanesulfonoperoxoate;[1-methyl-3-[5-[3-methyl-2-[(4-methylphenyl)diazenyl]imidazol-3-ium-1-yl]pentyl]imidazol-1-ium-2-yl]-(4-pyrrolidin-1-ylphenyl)diazene
CID 91553214
N,N'-bis[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]propane-1,3-diamine dichloride
CID 130422812
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
N-[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]acetamide
CID 137186099
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
2-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]ethyl-dimethylazanium
CID 143373718
1-N-[4-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]-4-N-(6-methoxy-2-methylpyridazin-2-ium-3-yl)benzene-1,4-diamine
CID 21028593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)Nc1ccc(Nc2ccc(/N=N/c3n(CCCCCCn4cc[n+](C)c4/N=N/c4ccc(Nc5ccc(NC(C)=O)cc5)cc4)cc[n+]3C)cc2)cc1.
What is the InChIKey of 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?
The InChIKey is JUEAIVKXWPWSID-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H46N12O2/c1-31(55)43-33-9-13-35(14-10-33)45-37-17-21-39(22-18-37)47-49-41-51(3)27-29-53(41)25-7-5-6-8-26-54-30-28-52(4)42(54)50-48-40-23-19-38(20-24-40)46-36-15-11-34(12-16-36)44-32(2)56/h9-24,27-30H,5-8,25-26H2,1-4H3,(H2,43,44,47,48,55,56)/p+2.
What are the key properties of 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?
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 has a molecular weight of 752.93 g/mol, XLogP of 9.43, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58671696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).