[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium

C42H36N8O16S4 — CID 6441783

IUPAC[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=[N+](\[O-])c1ccc(/C=C/c2ccc(/[N+]([O-])=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C42H36N8O16S4/c1-25-19-37(39(65-3)23-35(25)45-43-29-9-15-33(16-10-29)67(53,54)55)47-49(51)31-13-7-27(41(21-31)69(59,60)61)5-6-28-8-14-32(22-42(28)70(62,63)64)50(52)48-38-20-26(2)36(24-40(38)66-4)46-44-30-11-17-34(18-12-30)68(56,57)58/h5-24H,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b6-5+,45-43+,46-44+,49-47-,50-48-
InChIKeyPSDDOYLCTHWSHR-JDHDEKSTSA-N
MW1037.06 g/mol
LogP10.16
Rot. Bonds16

About [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium

[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium (PubChem CID 6441783) has the molecular formula C42H36N8O16S4 and a molecular weight of 1037.06 g/mol. Its IUPAC name is [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium.

Molecular Properties

Compound Name[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
PubChem CID6441783
Molecular FormulaC42H36N8O16S4
Molecular Weight1037.06 g/mol
Exact Mass1036.11
IUPAC Name[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=[N+](\[O-])c1ccc(/C=C/c2ccc(/[N+]([O-])=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1
InChIInChI=1S/C42H36N8O16S4/c1-25-19-37(39(65-3)23-35(25)45-43-29-9-15-33(16-10-29)67(53,54)55)47-49(51)31-13-7-27(41(21-31)69(59,60)61)5-6-28-8-14-32(22-42(28)70(62,63)64)50(52)48-38-20-26(2)36(24-40(38)66-4)46-44-30-11-17-34(18-12-30)68(56,57)58/h5-24H,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b6-5+,45-43+,46-44+,49-47-,50-48-
InChIKeyPSDDOYLCTHWSHR-JDHDEKSTSA-N
XLogP10.16
TPSA362.24 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.06
LogP ≤ 510.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-methyl-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89359765
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
CID 170841645
CID 170841645
tetrasodium;2-[2-[4-[oxido-[4-[oxido-(4-sulfonatophenyl)iminoazaniumyl]phenyl]iminoazaniumyl]-2-sulfonatophenyl]ethenyl]-5-[oxido-[4-[(4-sulfonatophenyl)diazenyl]phenyl]iminoazaniumyl]benzenesulfonate
CID 74934886
CID 131884354
CID 131884354
4-[[4-[3-[[4-[2-[4-[3-[[4-[(4-carboxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]pentan-3-yl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]pentan-3-yl]-5-methoxy-2-methylphenyl]diazenyl]benzoic acid
CID 90273733
4-[[4-[[4-[(2R)-2-hydroxypropoxy]phenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 92953866
sodium;4-[(4-aminophenyl)diazenyl]benzenesulfonate;5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
CID 91666501
octasodium;7-[[4-[[4-chloro-6-[4-[(E)-2-[4-[[4-chloro-6-[2-methoxy-5-methyl-4-[(4,6,8-trisulfonaphthalen-2-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfoanilino]-1,3,5-triazin-2-yl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 119057967
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 54605357

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium?
The IUPAC name of [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium (CID 6441783) is [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium.
What is the SMILES notation for [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium?
The canonical SMILES for [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(C)cc1/N=[N+](\[O-])c1ccc(/C=C/c2ccc(/[N+]([O-])=N/c3cc(C)c(/N=N/c4ccc(S(=O)(=O)O)cc4)cc3OC)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.
What is the InChIKey of [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium?
The InChIKey is PSDDOYLCTHWSHR-JDHDEKSTSA-N. The full InChI is InChI=1S/C42H36N8O16S4/c1-25-19-37(39(65-3)23-35(25)45-43-29-9-15-33(16-10-29)67(53,54)55)47-49(51)31-13-7-27(41(21-31)69(59,60)61)5-6-28-8-14-32(22-42(28)70(62,63)64)50(52)48-38-20-26(2)36(24-40(38)66-4)46-44-30-11-17-34(18-12-30)68(56,57)58/h5-24H,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b6-5+,45-43+,46-44+,49-47-,50-48-.
What are the key properties of [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium?
[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium has a molecular weight of 1037.06 g/mol, XLogP of 10.16, 16 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium is sourced from PubChem (CID 6441783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).