N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane

C44H53N12O5S+ — CID 90871674

IUPACN-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane
SMILESC=S(=O)([O-])OC.Cn1cc[n+](C)c1/N=N/c1cc(NC(=O)c2ccccc2)ccc1NCCCCCCNc1ccc(NC(=O)c2ccccc2)cc1/N=N/c1n(C)cc[n+]1C
InChIInChI=1S/C42H46N12O2.C2H6O3S/c1-51-25-26-52(2)41(51)49-47-37-29-33(45-39(55)31-15-9-7-10-16-31)19-21-35(37)43-23-13-5-6-14-24-44-36-22-20-34(46-40(56)32-17-11-8-12-18-32)30-38(36)48-50-42-53(3)27-28-54(42)4;1-5-6(2,3)4/h7-12,15-22,25-30H,5-6,13-14,23-24H2,1-4H3,(H2,45,46,47,48,55,56);2H2,1H3,(H,3,4)/p+1
InChIKeyDNVTWPFQJXEKKB-UHFFFAOYSA-O
MW862.05 g/mol
LogP7.83
Rot. Bonds18

About N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane

N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane (PubChem CID 90871674) has the molecular formula C44H53N12O5S+ and a molecular weight of 862.05 g/mol. Its IUPAC name is N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane.

Molecular Properties

Compound NameN-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane
PubChem CID90871674
Molecular FormulaC44H53N12O5S+
Molecular Weight862.05 g/mol
Exact Mass861.40
IUPAC NameN-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane
SMILESC=S(=O)([O-])OC.Cn1cc[n+](C)c1/N=N/c1cc(NC(=O)c2ccccc2)ccc1NCCCCCCNc1ccc(NC(=O)c2ccccc2)cc1/N=N/c1n(C)cc[n+]1C
InChIInChI=1S/C42H46N12O2.C2H6O3S/c1-51-25-26-52(2)41(51)49-47-37-29-33(45-39(55)31-15-9-7-10-16-31)19-21-35(37)43-23-13-5-6-14-24-44-36-22-20-34(46-40(56)32-17-11-8-12-18-32)30-38(36)48-50-42-53(3)27-28-54(42)4;1-5-6(2,3)4/h7-12,15-22,25-30H,5-6,13-14,23-24H2,1-4H3,(H2,45,46,47,48,55,56);2H2,1H3,(H,3,4)/p+1
InChIKeyDNVTWPFQJXEKKB-UHFFFAOYSA-O
XLogP7.83
TPSA198.68 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500862.05
LogP ≤ 57.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane with MolForge

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Related Compounds

N-[4-(dimethylamino)-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]acetamide;N-[4-[2-(dimethylamino)ethylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]acetamide;bis(N-[4-(2,2-dimethylbutylamino)-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]acetamide);N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-(methylamino)phenyl]acetamide;N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-[methyl-[2-(methylamino)ethyl]amino]phenyl]acetamide;N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-(octylamino)phenyl]acetamide;N-[3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]-4-(3-propan-2-yloxypropylamino)phenyl]acetamide
CID 158852524
N-[4-(3-methoxypropylamino)phenyl]benzamide
CID 112981031
methyl 4-benzamidobenzenesulfonate
CID 141379747
3-benzamido-N-[4-(3-methoxypropylsulfamoyl)phenyl]benzamide
CID 3331259
7-[[4-[[5-[(4-benzamidobenzoyl)amino]-2-methylphenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 71440542
4-benzamido-N-[3-(methoxymethyl)phenyl]benzamide
CID 32639408
4-(benzenesulfonamido)-N-[4-[(2,4-dimethoxyphenyl)sulfamoyl]phenyl]benzamide
CID 126415575
4-tert-butyl-N-(4-phenoxyphenyl)benzamide
CID 675709
N-(4-ethylphenyl)benzamide
CID 774063
N-[4-(ethylamino)phenyl]benzamide
CID 71038629
N-[4-(tetradecylcarbamoylamino)phenyl]benzamide
CID 24820448
4-benzamido-N-(2-chloro-4-fluorophenyl)benzamide
CID 30705488

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane?
The IUPAC name of N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane (CID 90871674) is N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane.
What is the SMILES notation for N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane?
The canonical SMILES for N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane is C=S(=O)([O-])OC.Cn1cc[n+](C)c1/N=N/c1cc(NC(=O)c2ccccc2)ccc1NCCCCCCNc1ccc(NC(=O)c2ccccc2)cc1/N=N/c1n(C)cc[n+]1C.
What is the InChIKey of N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane?
The InChIKey is DNVTWPFQJXEKKB-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H46N12O2.C2H6O3S/c1-51-25-26-52(2)41(51)49-47-37-29-33(45-39(55)31-15-9-7-10-16-31)19-21-35(37)43-23-13-5-6-14-24-44-36-22-20-34(46-40(56)32-17-11-8-12-18-32)30-38(36)48-50-42-53(3)27-28-54(42)4;1-5-6(2,3)4/h7-12,15-22,25-30H,5-6,13-14,23-24H2,1-4H3,(H2,45,46,47,48,55,56);2H2,1H3,(H,3,4)/p+1.
What are the key properties of N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane?
N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane has a molecular weight of 862.05 g/mol, XLogP of 7.83, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[4-benzamido-2-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]anilino]hexylamino]-3-[(1,3-dimethylimidazol-1-ium-2-yl)diazenyl]phenyl]benzamide;methoxy-methylidene-oxido-oxo-λ6-sulfane is sourced from PubChem (CID 90871674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).