5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C48H44N16O14S4 — CID 170839168

IUPAC5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2n/c(=N\CCO)nc(Nc3ccc(/N=N/c4ccc(/C=C/c5ccc(/N=N/c6ccc(Nc7n/c(=N\CCO)nc(Nc8ccc(S(=O)(=O)O)cc8)[nH]7)cc6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)cc3)[nH]2)cc1
InChIInChI=1S/C48H44N16O14S4/c65-25-23-49-43-55-45(59-47(57-43)53-33-15-19-39(20-16-33)79(67,68)69)51-31-7-11-35(12-8-31)61-63-37-5-3-29(41(27-37)81(73,74)75)1-2-30-4-6-38(28-42(30)82(76,77)78)64-62-36-13-9-32(10-14-36)52-46-56-44(50-24-26-66)58-48(60-46)54-34-17-21-40(22-18-34)80(70,71)72/h1-22,27-28,65-66H,23-26H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H3,49,51,53,55,57,59)(H3,50,52,54,56,58,60)/b2-1+,63-61+,64-62+
InChIKeyMOCBZXJSHUPITI-GMQFWJHISA-N
MW1197.25 g/mol
LogP6.67
Rot. Bonds22

About 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 170839168) has the molecular formula C48H44N16O14S4 and a molecular weight of 1197.25 g/mol. Its IUPAC name is 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID170839168
Molecular FormulaC48H44N16O14S4
Molecular Weight1197.25 g/mol
Exact Mass1196.21
IUPAC Name5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Nc2n/c(=N\CCO)nc(Nc3ccc(/N=N/c4ccc(/C=C/c5ccc(/N=N/c6ccc(Nc7n/c(=N\CCO)nc(Nc8ccc(S(=O)(=O)O)cc8)[nH]7)cc6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)cc3)[nH]2)cc1
InChIInChI=1S/C48H44N16O14S4/c65-25-23-49-43-55-45(59-47(57-43)53-33-15-19-39(20-16-33)79(67,68)69)51-31-7-11-35(12-8-31)61-63-37-5-3-29(41(27-37)81(73,74)75)1-2-30-4-6-38(28-42(30)82(76,77)78)64-62-36-13-9-32(10-14-36)52-46-56-44(50-24-26-66)58-48(60-46)54-34-17-21-40(22-18-34)80(70,71)72/h1-22,27-28,65-66H,23-26H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H3,49,51,53,55,57,59)(H3,50,52,54,56,58,60)/b2-1+,63-61+,64-62+
InChIKeyMOCBZXJSHUPITI-GMQFWJHISA-N
XLogP6.67
TPSA463.36 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001197.25
LogP ≤ 56.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Related Compounds

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
5-[[4,6-bis(4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 170844245
2-[[2-methyl-4-[[6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-4-phenylimino-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 136849183
tetrasodium;5-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylimino)-6-(3-sulfophenyl)imino-1,3,5-triazinan-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 170850355
5-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[2-[4-[[4,6-bis(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 118923030
5-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-(2-hydroxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 6441425
5-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[2-sulfo-4-[[4-(4-sulfoanilino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]phenyl]ethenyl]benzenesulfonic acid
CID 89391175
CID 170839795
CID 170839795
tetrasodium;4-[[6-(3,5-ditert-butyl-4-oxidophenyl)imino-4-[4-[(E)-2-[4-[[2-(3,5-ditert-butyl-4-oxidophenyl)imino-6-(4-sulfonatoanilino)-1H-1,3,5-triazin-4-ylidene]amino]-2-sulfophenyl]ethenyl]-3-sulfophenyl]imino-1H-1,3,5-triazin-2-yl]amino]benzenesulfonate
CID 136898686
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
5-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-[(E)-2-[4-[[6-chloro-4-[4-(2-sulfoethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 136676324
6-hydroxy-5-[[4-[(E)-2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135484801

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 170839168) is 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1ccc(Nc2n/c(=N\CCO)nc(Nc3ccc(/N=N/c4ccc(/C=C/c5ccc(/N=N/c6ccc(Nc7n/c(=N\CCO)nc(Nc8ccc(S(=O)(=O)O)cc8)[nH]7)cc6)cc5S(=O)(=O)O)c(S(=O)(=O)O)c4)cc3)[nH]2)cc1.
What is the InChIKey of 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is MOCBZXJSHUPITI-GMQFWJHISA-N. The full InChI is InChI=1S/C48H44N16O14S4/c65-25-23-49-43-55-45(59-47(57-43)53-33-15-19-39(20-16-33)79(67,68)69)51-31-7-11-35(12-8-31)61-63-37-5-3-29(41(27-37)81(73,74)75)1-2-30-4-6-38(28-42(30)82(76,77)78)64-62-36-13-9-32(10-14-36)52-46-56-44(50-24-26-66)58-48(60-46)54-34-17-21-40(22-18-34)80(70,71)72/h1-22,27-28,65-66H,23-26H2,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H3,49,51,53,55,57,59)(H3,50,52,54,56,58,60)/b2-1+,63-61+,64-62+.
What are the key properties of 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1197.25 g/mol, XLogP of 6.67, 22 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-[(E)-2-[4-[[4-[[4-(2-hydroxyethylimino)-6-(4-sulfoanilino)-1H-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 170839168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).