5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C41H34Cl2N10O20S6 — CID 135597314

IUPAC5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(C)c(/N=N/c5ccc(NC(=O)CS(=O)OCCl)cc5S(=O)(=O)O)c(O)c34)n2)c2c(O)c(/N=N/c3ccc(S(=O)(=O)COS(=O)(=O)O)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C41H34Cl2N10O20S6/c1-19-9-21-13-31(78(66,67)68)36(53-50-23-3-6-25(7-4-23)75(58,59)18-73-79(69,70)71)38(56)33(21)28(10-19)45-40-47-39(43)48-41(49-40)46-29-15-26(76(60,61)62)12-22-11-20(2)35(37(55)34(22)29)52-51-27-8-5-24(14-30(27)77(63,64)65)44-32(54)16-74(57)72-17-42/h3-15,55-56H,16-18H2,1-2H3,(H,44,54)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,45,46,47,48,49)/b52-51+,53-50+
InChIKeyDSJIVZNHONOQDK-GJSDQHKISA-N
MW1250.08 g/mol
LogP7.28
Rot. Bonds20

About 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135597314) has the molecular formula C41H34Cl2N10O20S6 and a molecular weight of 1250.08 g/mol. Its IUPAC name is 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID135597314
Molecular FormulaC41H34Cl2N10O20S6
Molecular Weight1250.08 g/mol
Exact Mass1247.97
IUPAC Name5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCc1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(C)c(/N=N/c5ccc(NC(=O)CS(=O)OCCl)cc5S(=O)(=O)O)c(O)c34)n2)c2c(O)c(/N=N/c3ccc(S(=O)(=O)COS(=O)(=O)O)cc3)c(S(=O)(=O)O)cc2c1
InChIInChI=1S/C41H34Cl2N10O20S6/c1-19-9-21-13-31(78(66,67)68)36(53-50-23-3-6-25(7-4-23)75(58,59)18-73-79(69,70)71)38(56)33(21)28(10-19)45-40-47-39(43)48-41(49-40)46-29-15-26(76(60,61)62)12-22-11-20(2)35(37(55)34(22)29)52-51-27-8-5-24(14-30(27)77(63,64)65)44-32(54)16-74(57)72-17-42/h3-15,55-56H,16-18H2,1-2H3,(H,44,54)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,45,46,47,48,49)/b52-51+,53-50+
InChIKeyDSJIVZNHONOQDK-GJSDQHKISA-N
XLogP7.28
TPSA468.88 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds20
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001250.08
LogP ≤ 57.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;ethene
CID 136624406
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-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
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
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 165360424
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
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-oxo-3-[3-(2-sulfooxyethylsulfonyl)anilino]propyl]amino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136759356
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136694633
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135730769
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 135597314) is 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is Cc1cc(Nc2nc(Cl)nc(Nc3cc(S(=O)(=O)O)cc4cc(C)c(/N=N/c5ccc(NC(=O)CS(=O)OCCl)cc5S(=O)(=O)O)c(O)c34)n2)c2c(O)c(/N=N/c3ccc(S(=O)(=O)COS(=O)(=O)O)cc3)c(S(=O)(=O)O)cc2c1.
What is the InChIKey of 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is DSJIVZNHONOQDK-GJSDQHKISA-N. The full InChI is InChI=1S/C41H34Cl2N10O20S6/c1-19-9-21-13-31(78(66,67)68)36(53-50-23-3-6-25(7-4-23)75(58,59)18-73-79(69,70)71)38(56)33(21)28(10-19)45-40-47-39(43)48-41(49-40)46-29-15-26(76(60,61)62)12-22-11-20(2)35(37(55)34(22)29)52-51-27-8-5-24(14-30(27)77(63,64)65)44-32(54)16-74(57)72-17-42/h3-15,55-56H,16-18H2,1-2H3,(H,44,54)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H2,45,46,47,48,49)/b52-51+,53-50+.
What are the key properties of 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1250.08 g/mol, XLogP of 7.28, 20 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-[[7-[[4-[[2-(chloromethoxysulfinyl)acetyl]amino]-2-sulfophenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[[4-(sulfooxymethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135597314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).