benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)

C118H122N8O10S2 — CID 139175786

IUPACbenzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.C[N+](C)(Cc1ccccc1)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.C[N+](C)(Cc1ccccc1)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C30H32NO2.2C14H15N3O3S.5C6H6/c2*1-31(2,21-25-12-6-3-7-13-25)22-28-18-29(32-23-26-14-8-4-9-15-26)20-30(19-28)33-24-27-16-10-5-11-17-27;2*1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;5*1-2-4-6-5-3-1/h2*3-20H,21-24H2,1-2H3;2*3-10H,1-2H3,(H,18,19,20);5*1-6H/q2*+1;;;;;;;/p-2/b;;2*16-15+;;;;;
InChIKeyDJAULIGMVKWNNH-QVPQZHCOSA-L
MW1876.45 g/mol
LogP27.82
Rot. Bonds28

About benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)

benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate) (PubChem CID 139175786) has the molecular formula C118H122N8O10S2 and a molecular weight of 1876.45 g/mol. Its IUPAC name is benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate).

Molecular Properties

Compound Namebenzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)
PubChem CID139175786
Molecular FormulaC118H122N8O10S2
Molecular Weight1876.45 g/mol
Exact Mass1874.87
IUPAC Namebenzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.C[N+](C)(Cc1ccccc1)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.C[N+](C)(Cc1ccccc1)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C30H32NO2.2C14H15N3O3S.5C6H6/c2*1-31(2,21-25-12-6-3-7-13-25)22-28-18-29(32-23-26-14-8-4-9-15-26)20-30(19-28)33-24-27-16-10-5-11-17-27;2*1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;5*1-2-4-6-5-3-1/h2*3-20H,21-24H2,1-2H3;2*3-10H,1-2H3,(H,18,19,20);5*1-6H/q2*+1;;;;;;;/p-2/b;;2*16-15+;;;;;
InChIKeyDJAULIGMVKWNNH-QVPQZHCOSA-L
XLogP27.82
TPSA207.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds28
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001876.45
LogP ≤ 527.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[3,5-bis(phenylmethoxy)phenyl]methyl-[[3-[[[3,5-bis(phenylmethoxy)phenyl]methyl-dimethylazaniumyl]methyl]-5-tris[3,5-bis[[[3,5-bis(phenylmethoxy)phenyl]methyl-dimethylazaniumyl]methyl]phenyl]silylphenyl]methyl]-dimethylazanium
CID 101089892
sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate;pentylazanium
CID 23276923
N,N-dimethyl-4-[(4-phenylmethoxyphenyl)iminomethyl]aniline
CID 23965821
4-[[4-[[4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]benzenesulfonate
CID 4263355
ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
methyl-(4-phenylmethoxyphenyl)diazene
CID 123516249
bis(benzyl(trimethyl)azanium);4-methylbenzenesulfonate;chloride
CID 156696891
2-(dimethylamino)ethyl-dimethyl-[(4-phenylmethoxyphenyl)methyl]azanium chloride
CID 11393933
[3,5-bis(phenylmethoxy)phenyl]methyl hydrogen sulfate
CID 102022862
1,3-bis[[3,5-bis[[3,5-bis[[3,5-bis(phenylmethoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]-5-methylbenzene
CID 102395902
5-(dimethylamino)-2-phenylmethoxybenzamide
CID 141273591

Frequently Asked Questions

What is the IUPAC name of benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)?
The IUPAC name of benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate) (CID 139175786) is benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate).
What is the SMILES notation for benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)?
The canonical SMILES for benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate) is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)cc1.C[N+](C)(Cc1ccccc1)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.C[N+](C)(Cc1ccccc1)Cc1cc(OCc2ccccc2)cc(OCc2ccccc2)c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)?
The InChIKey is DJAULIGMVKWNNH-QVPQZHCOSA-L. The full InChI is InChI=1S/2C30H32NO2.2C14H15N3O3S.5C6H6/c2*1-31(2,21-25-12-6-3-7-13-25)22-28-18-29(32-23-26-14-8-4-9-15-26)20-30(19-28)33-24-27-16-10-5-11-17-27;2*1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;5*1-2-4-6-5-3-1/h2*3-20H,21-24H2,1-2H3;2*3-10H,1-2H3,(H,18,19,20);5*1-6H/q2*+1;;;;;;;/p-2/b;;2*16-15+;;;;;.
What are the key properties of benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate)?
benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate) has a molecular weight of 1876.45 g/mol, XLogP of 27.82, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;bis(benzyl-[[3,5-bis(phenylmethoxy)phenyl]methyl]-dimethylazanium);bis(4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate) is sourced from PubChem (CID 139175786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).