2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

C36H32ClN11O26S8 — CID 135722098

IUPAC2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
SMILESNC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc(SOOCCS(=O)OOO)cc5S(=O)(=O)O)c(SOOO)cc4c3S(=O)(=O)O)n2)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C36H32ClN11O26S8/c37-33-42-35(39-17-1-5-22(26(13-17)40-34(38)50)45-46-24-7-3-19(15-29(24)80(59,60)61)78(54,55)12-10-69-82(65,66)67)44-36(43-33)41-25-8-4-20-21(32(25)81(62,63)64)16-27(76-73-70-51)30(31(20)49)48-47-23-6-2-18(14-28(23)79(56,57)58)75-72-68-9-11-77(53)74-71-52/h1-8,13-16,49,51-52H,9-12H2,(H3,38,40,50)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,39,41,42,43,44)/b46-45+,48-47+
InChIKeyIVIIYEQWOPWARC-RWQOEDTISA-N
MW1326.69 g/mol
LogP5.99
Rot. Bonds28

About 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid

2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (PubChem CID 135722098) has the molecular formula C36H32ClN11O26S8 and a molecular weight of 1326.69 g/mol. Its IUPAC name is 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
PubChem CID135722098
Molecular FormulaC36H32ClN11O26S8
Molecular Weight1326.69 g/mol
Exact Mass1324.90
IUPAC Name2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
SMILESNC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc(SOOCCS(=O)OOO)cc5S(=O)(=O)O)c(SOOO)cc4c3S(=O)(=O)O)n2)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C36H32ClN11O26S8/c37-33-42-35(39-17-1-5-22(26(13-17)40-34(38)50)45-46-24-7-3-19(15-29(24)80(59,60)61)78(54,55)12-10-69-82(65,66)67)44-36(43-33)41-25-8-4-20-21(32(25)81(62,63)64)16-27(76-73-70-51)30(31(20)49)48-47-23-6-2-18(14-28(23)79(56,57)58)75-72-68-9-11-77(53)74-71-52/h1-8,13-16,49,51-52H,9-12H2,(H3,38,40,50)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,39,41,42,43,44)/b46-45+,48-47+
InChIKeyIVIIYEQWOPWARC-RWQOEDTISA-N
XLogP5.99
TPSA561.28 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001326.69
LogP ≤ 55.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid with MolForge

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Related Compounds

7-[[2-(carbamoylamino)-4-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 20726067
7-[[2-(carbamoylamino)-4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalene-1,6-disulfonic acid
CID 58019283
5-[[2-(carbamoylamino)-4-[[4-chloro-6-[2-sulfo-5-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 90368985
2-[[6-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612256
2-amino-6-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 135470494
[2-carboxy-5-(trioxidanylsulfanyl)phenyl]-[[[[3-[[4-chloro-6-[N-ethyl-3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-hydroxy-5-sulfophenyl]diazenyl]-phenylmethylidene]amino]azanide;2-[[6-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;copper
CID 159621298
2-[[2-(carbamoylamino)-4-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]phenyl]diazenyl]-5-(trioxidanylsulfanyl)benzenesulfonic acid
CID 59836714
2-[[6-amino-1-hydroxy-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-4-[[4-fluoro-6-(4-propylsulfonylanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 135961689
2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612259
2-[[4-chloro-6-[[8-hydroxy-7-[[8-hydroxy-3,6-disulfo-7-[[2-sulfo-4-(2-sulfooxyethylsulfanyl)phenyl]diazenyl]naphthalen-1-yl]diazenyl]-6-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 143039028
2-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)-2-(trioxidanylsulfanyl)phenyl]diazenyl]-6-[[1-sulfo-6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid
CID 135985557
7-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methoxy-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136914879

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The IUPAC name of 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid (CID 135722098) is 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc(SOOCCS(=O)OOO)cc5S(=O)(=O)O)c(SOOO)cc4c3S(=O)(=O)O)n2)ccc1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
The InChIKey is IVIIYEQWOPWARC-RWQOEDTISA-N. The full InChI is InChI=1S/C36H32ClN11O26S8/c37-33-42-35(39-17-1-5-22(26(13-17)40-34(38)50)45-46-24-7-3-19(15-29(24)80(59,60)61)78(54,55)12-10-69-82(65,66)67)44-36(43-33)41-25-8-4-20-21(32(25)81(62,63)64)16-27(76-73-70-51)30(31(20)49)48-47-23-6-2-18(14-28(23)79(56,57)58)75-72-68-9-11-77(53)74-71-52/h1-8,13-16,49,51-52H,9-12H2,(H3,38,40,50)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H2,39,41,42,43,44)/b46-45+,48-47+.
What are the key properties of 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid?
2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid has a molecular weight of 1326.69 g/mol, XLogP of 5.99, 28 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(carbamoylamino)-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[[2-sulfo-4-[2-(trioxidanylsulfinyl)ethylperoxysulfanyl]phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 135722098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).