4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate

C46H56N6O12S4-2 — CID 23382747

IUPAC4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCNc1ccc([N+](=C2C=CC(=[N+](c3ccc(NCCCCSOO[O-])cc3)c3ccc(NCCCCSOO[O-])cc3)C=C2)c2ccc(NCCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C46H58N6O12S4/c53-61-63-65-33-5-1-29-47-37-9-17-41(18-10-37)51(42-19-11-38(12-20-42)48-30-2-6-34-66-64-62-54)45-25-27-46(28-26-45)52(43-21-13-39(14-22-43)49-31-3-7-35-67(55,56)57)44-23-15-40(16-24-44)50-32-4-8-36-68(58,59)60/h9-28,47-48H,1-8,29-36H2,(H4-,49,50,53,54,55,56,57,58,59,60)/p-2
InChIKeyYXNVVUQHZLHHHO-UHFFFAOYSA-L
MW1013.25 g/mol
LogP6.67
Rot. Bonds32

About 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate

4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate (PubChem CID 23382747) has the molecular formula C46H56N6O12S4-2 and a molecular weight of 1013.25 g/mol. Its IUPAC name is 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate.

Molecular Properties

Compound Name4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate
PubChem CID23382747
Molecular FormulaC46H56N6O12S4-2
Molecular Weight1013.25 g/mol
Exact Mass1012.29
IUPAC Name4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate
SMILESO=S(=O)([O-])CCCCNc1ccc([N+](=C2C=CC(=[N+](c3ccc(NCCCCSOO[O-])cc3)c3ccc(NCCCCSOO[O-])cc3)C=C2)c2ccc(NCCCCS(=O)(=O)[O-])cc2)cc1
InChIInChI=1S/C46H58N6O12S4/c53-61-63-65-33-5-1-29-47-37-9-17-41(18-10-37)51(42-19-11-38(12-20-42)48-30-2-6-34-66-64-62-54)45-25-27-46(28-26-45)52(43-21-13-39(14-22-43)49-31-3-7-35-67(55,56)57)44-23-15-40(16-24-44)50-32-4-8-36-68(58,59)60/h9-28,47-48H,1-8,29-36H2,(H4-,49,50,53,54,55,56,57,58,59,60)/p-2
InChIKeyYXNVVUQHZLHHHO-UHFFFAOYSA-L
XLogP6.67
TPSA251.58 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001013.25
LogP ≤ 56.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate with MolForge

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Related Compounds

tetrasodium;5-[[4-(3-hydroxypropylamino)-6-(2-oxidoperoxysulfanylethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(3-hydroxypropylamino)-6-(2-sulfonatoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
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4-N-(7-methylsulfonylheptyl)benzene-1,4-diamine
CID 139472179
4-methylsulfonyl-N-nonylaniline
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sodium 6-(2-methoxyanilino)hexane-1-sulfonate
CID 23692010
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CID 88697998
N-octyl-4-octylsulfanylaniline;hydrochloride
CID 45049675
trisodium;5-oxidoperoxysulfanylpentane-1,3-disulfonate
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4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate?
The IUPAC name of 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate (CID 23382747) is 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate.
What is the SMILES notation for 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate?
The canonical SMILES for 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate is O=S(=O)([O-])CCCCNc1ccc([N+](=C2C=CC(=[N+](c3ccc(NCCCCSOO[O-])cc3)c3ccc(NCCCCSOO[O-])cc3)C=C2)c2ccc(NCCCCS(=O)(=O)[O-])cc2)cc1.
What is the InChIKey of 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate?
The InChIKey is YXNVVUQHZLHHHO-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H58N6O12S4/c53-61-63-65-33-5-1-29-47-37-9-17-41(18-10-37)51(42-19-11-38(12-20-42)48-30-2-6-34-66-64-62-54)45-25-27-46(28-26-45)52(43-21-13-39(14-22-43)49-31-3-7-35-67(55,56)57)44-23-15-40(16-24-44)50-32-4-8-36-68(58,59)60/h9-28,47-48H,1-8,29-36H2,(H4-,49,50,53,54,55,56,57,58,59,60)/p-2.
What are the key properties of 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate?
4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate has a molecular weight of 1013.25 g/mol, XLogP of 6.67, 32 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-bis[4-(4-oxidoperoxysulfanylbutylamino)phenyl]azaniumylidenecyclohexa-2,5-dien-1-ylidene]-[4-(4-sulfonatobutylamino)phenyl]azaniumyl]anilino]butane-1-sulfonate is sourced from PubChem (CID 23382747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).