5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid

C51H39N11O19S5 — CID 141224308

IUPAC5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCCOc1cc(/N=N/c2ccc(C)cc2S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)nc(S(=O)(=O)c4ccccc4)n3)c2c1O
InChIInChI=1S/C51H39N11O19S5/c1-3-81-41-25-38(60-59-37-17-9-26(2)19-42(37)85(75,76)77)35-23-32(83(69,70)71)15-16-34(35)45(41)61-62-46-43(86(78,79)80)21-27-20-33(84(72,73)74)24-39(44(27)47(46)64)53-50-54-49(55-51(56-50)82(67,68)31-7-5-4-6-8-31)52-28-10-12-29(13-11-28)57-58-30-14-18-40(63)36(22-30)48(65)66/h4-25,63-64H,3H2,1-2H3,(H,65,66)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,52,53,54,55,56)/b58-57+,60-59+,62-61+
InChIKeyPMCWXMWDTFGCIG-CMJAEPCSSA-N
MW1270.27 g/mol
LogP10.55
Rot. Bonds19

About 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid

5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid (PubChem CID 141224308) has the molecular formula C51H39N11O19S5 and a molecular weight of 1270.27 g/mol. Its IUPAC name is 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
PubChem CID141224308
Molecular FormulaC51H39N11O19S5
Molecular Weight1270.27 g/mol
Exact Mass1269.10
IUPAC Name5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
SMILESCCOc1cc(/N=N/c2ccc(C)cc2S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)nc(S(=O)(=O)c4ccccc4)n3)c2c1O
InChIInChI=1S/C51H39N11O19S5/c1-3-81-41-25-38(60-59-37-17-9-26(2)19-42(37)85(75,76)77)35-23-32(83(69,70)71)15-16-34(35)45(41)61-62-46-43(86(78,79)80)21-27-20-33(84(72,73)74)24-39(44(27)47(46)64)53-50-54-49(55-51(56-50)82(67,68)31-7-5-4-6-8-31)52-28-10-12-29(13-11-28)57-58-30-14-18-40(63)36(22-30)48(65)66/h4-25,63-64H,3H2,1-2H3,(H,65,66)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,52,53,54,55,56)/b58-57+,60-59+,62-61+
InChIKeyPMCWXMWDTFGCIG-CMJAEPCSSA-N
XLogP10.55
TPSA475.50 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001270.27
LogP ≤ 510.55
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid with MolForge

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Related Compounds

CID 137241905
CID 137241905
5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142022629
4-[[4-[[3-ethoxy-4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137492443
CID 170845523
CID 170845523
3-[(4-anilino-3-sulfophenyl)diazenyl]-5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135730735
5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853524
CID 170842432
CID 170842432
tetrasodium;5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 139594795
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
2-[[4-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-[[4-[2,5-diethoxy-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-6-[3-methyl-4-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]propylamino]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-5-[(4-sulfophenyl)diazenyl]benzenesulfonic acid
CID 89348644
3-[[4-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492570

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid (CID 141224308) is 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid is CCOc1cc(/N=N/c2ccc(C)cc2S(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2c1/N=N/c1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4ccc(/N=N/c5ccc(O)c(C(=O)O)c5)cc4)nc(S(=O)(=O)c4ccccc4)n3)c2c1O.
What is the InChIKey of 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid?
The InChIKey is PMCWXMWDTFGCIG-CMJAEPCSSA-N. The full InChI is InChI=1S/C51H39N11O19S5/c1-3-81-41-25-38(60-59-37-17-9-26(2)19-42(37)85(75,76)77)35-23-32(83(69,70)71)15-16-34(35)45(41)61-62-46-43(86(78,79)80)21-27-20-33(84(72,73)74)24-39(44(27)47(46)64)53-50-54-49(55-51(56-50)82(67,68)31-7-5-4-6-8-31)52-28-10-12-29(13-11-28)57-58-30-14-18-40(63)36(22-30)48(65)66/h4-25,63-64H,3H2,1-2H3,(H,65,66)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)(H2,52,53,54,55,56)/b58-57+,60-59+,62-61+.
What are the key properties of 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid?
5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid has a molecular weight of 1270.27 g/mol, XLogP of 10.55, 19 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[4-(benzenesulfonyl)-6-[[7-[[2-ethoxy-4-[(4-methyl-2-sulfophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 141224308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).