2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)

C52H40N14O18S8 — CID 161092209

IUPAC2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)
SMILESCc1ccc2nc(-c3ccc(/N=N/c4c(N)ccc(/N=N/c5ccc(-c6ccc(/N=N/c7cc(S(=O)(=O)O)c(N)c(/N=N/c8ccc(-c9nc%10ccc(C)c(S(=O)(=O)O)c%10s9)cc8)c7N)cc6)c(S(=O)(=O)O)c5)c4N)cc3)sc2c1S(=O)(=O)O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C52H40N14O12S6.2O3S/c1-25-3-20-37-47(49(25)83(73,74)75)79-51(57-37)28-7-13-31(14-8-28)60-65-45-35(53)19-22-36(42(45)54)63-62-33-17-18-34(40(23-33)81(67,68)69)27-5-11-30(12-6-27)59-64-39-24-41(82(70,71)72)44(56)46(43(39)55)66-61-32-15-9-29(10-16-32)52-58-38-21-4-26(2)50(48(38)80-52)84(76,77)78;2*1-4(2)3/h3-24H,53-56H2,1-2H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);;/b63-62+,64-59+,65-60+,66-61+;;
InChIKeyUHIGJFCEUBSMPZ-FNHQPFTMSA-N
MW1405.51 g/mol
LogP11.49
Rot. Bonds15

About 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)

2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide) (PubChem CID 161092209) has the molecular formula C52H40N14O18S8 and a molecular weight of 1405.51 g/mol. Its IUPAC name is 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide).

Molecular Properties

Compound Name2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)
PubChem CID161092209
Molecular FormulaC52H40N14O18S8
Molecular Weight1405.51 g/mol
Exact Mass1404.04
IUPAC Name2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)
SMILESCc1ccc2nc(-c3ccc(/N=N/c4c(N)ccc(/N=N/c5ccc(-c6ccc(/N=N/c7cc(S(=O)(=O)O)c(N)c(/N=N/c8ccc(-c9nc%10ccc(C)c(S(=O)(=O)O)c%10s9)cc8)c7N)cc6)c(S(=O)(=O)O)c5)c4N)cc3)sc2c1S(=O)(=O)O.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C52H40N14O12S6.2O3S/c1-25-3-20-37-47(49(25)83(73,74)75)79-51(57-37)28-7-13-31(14-8-28)60-65-45-35(53)19-22-36(42(45)54)63-62-33-17-18-34(40(23-33)81(67,68)69)27-5-11-30(12-6-27)59-64-39-24-41(82(70,71)72)44(56)46(43(39)55)66-61-32-15-9-29(10-16-32)52-58-38-21-4-26(2)50(48(38)80-52)84(76,77)78;2*1-4(2)3/h3-24H,53-56H2,1-2H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);;/b63-62+,64-59+,65-60+,66-61+;;
InChIKeyUHIGJFCEUBSMPZ-FNHQPFTMSA-N
XLogP11.49
TPSA548.64 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001405.51
LogP ≤ 511.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide) with MolForge

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Related Compounds

6-methyl-2-[4-[(2,4,6-triaminopyrimidin-5-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 21305833
sodium 6-methyl-2-[2-[4-[[4-[6-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]diazenyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 54599295
2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 136917550
potassium;2-(4-aminophenyl)-6-methyl-1,3-benzothiazole-7-sulfonic acid;azanide
CID 143103567
CID 131884354
CID 131884354
2-[4-[[4-(diethylamino)-2-[[4-[5-(diethylamino)-2-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]anilino]-6-(2-hydroxyethylsulfanyl)-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 118492967
2,4-diamino-3-[[5-fluoro-4-[(4-methylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-5-[(4-methyl-2-sulfophenyl)diazenyl]benzenesulfonic acid
CID 91000261
2-[2-(4-aminophenyl)-1,3-benzothiazol-4-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 101318495
2-(2-hydroxyethylamino)ethanol;6-methyl-2-[4-[(3-methyl-5-oxo-1,4-dihydropyrazol-4-yl)diazenyl]phenyl]-1,3-benzothiazole-7-sulfonic acid
CID 71301117
2-[2-[4-[2-(3-chlorophenyl)-2-oxoethyl]phenyl]-1,3-benzothiazol-6-yl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
CID 161285985
4-[(2,4-diamino-5-methyl-3-phenyldiazenylphenyl)diazenyl]benzenesulfonic acid
CID 3019547
azane;6-methyl-2-[2-[4-[3-(4-methylphenyl)-2-oxopropyl]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonic acid
CID 160777616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)?
The IUPAC name of 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide) (CID 161092209) is 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide).
What is the SMILES notation for 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)?
The canonical SMILES for 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide) is Cc1ccc2nc(-c3ccc(/N=N/c4c(N)ccc(/N=N/c5ccc(-c6ccc(/N=N/c7cc(S(=O)(=O)O)c(N)c(/N=N/c8ccc(-c9nc%10ccc(C)c(S(=O)(=O)O)c%10s9)cc8)c7N)cc6)c(S(=O)(=O)O)c5)c4N)cc3)sc2c1S(=O)(=O)O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)?
The InChIKey is UHIGJFCEUBSMPZ-FNHQPFTMSA-N. The full InChI is InChI=1S/C52H40N14O12S6.2O3S/c1-25-3-20-37-47(49(25)83(73,74)75)79-51(57-37)28-7-13-31(14-8-28)60-65-45-35(53)19-22-36(42(45)54)63-62-33-17-18-34(40(23-33)81(67,68)69)27-5-11-30(12-6-27)59-64-39-24-41(82(70,71)72)44(56)46(43(39)55)66-61-32-15-9-29(10-16-32)52-58-38-21-4-26(2)50(48(38)80-52)84(76,77)78;2*1-4(2)3/h3-24H,53-56H2,1-2H3,(H,67,68,69)(H,70,71,72)(H,73,74,75)(H,76,77,78);;/b63-62+,64-59+,65-60+,66-61+;;.
What are the key properties of 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide)?
2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide) has a molecular weight of 1405.51 g/mol, XLogP of 11.49, 15 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,6-diamino-3-[[4-[4-[[2,4-diamino-3-[[4-(6-methyl-7-sulfo-1,3-benzothiazol-2-yl)phenyl]diazenyl]-5-sulfophenyl]diazenyl]phenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 161092209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).