4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C29H27N7O15S5 — CID 142081519

IUPAC4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(COSCCOS(=O)(=O)O)cc4)c(O)c23)n1
InChIInChI=1S/C29H27N7O15S5/c1-16-30-28(32-20-3-2-4-21(13-20)53(38,39)40)34-29(31-16)33-23-14-22(54(41,42)43)11-18-12-24(55(44,45)46)26(27(37)25(18)23)36-35-19-7-5-17(6-8-19)15-50-52-10-9-51-56(47,48)49/h2-8,11-14,37H,9-10,15H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+
InChIKeyFSBUKDIIQFWKGC-ULDVOPSXSA-N
MW873.90 g/mol
LogP4.67
Rot. Bonds16

About 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 142081519) has the molecular formula C29H27N7O15S5 and a molecular weight of 873.90 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID142081519
Molecular FormulaC29H27N7O15S5
Molecular Weight873.90 g/mol
Exact Mass873.02
IUPAC Name4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(COSCCOS(=O)(=O)O)cc4)c(O)c23)n1
InChIInChI=1S/C29H27N7O15S5/c1-16-30-28(32-20-3-2-4-21(13-20)53(38,39)40)34-29(31-16)33-23-14-22(54(41,42)43)11-18-12-24(55(44,45)46)26(27(37)25(18)23)36-35-19-7-5-17(6-8-19)15-50-52-10-9-51-56(47,48)49/h2-8,11-14,37H,9-10,15H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+
InChIKeyFSBUKDIIQFWKGC-ULDVOPSXSA-N
XLogP4.67
TPSA343.62 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.90
LogP ≤ 54.67
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

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-[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-(4-chloroanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177420336
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-3-[(2,5-difluoro-4-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 143998755
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-(4-chloro-N-ethylanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177493355
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-amino-3-[[5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136714663
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-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfinyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136630009
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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 142081519) is 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is Cc1nc(Nc2cccc(S(=O)(=O)O)c2)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(COSCCOS(=O)(=O)O)cc4)c(O)c23)n1.
What is the InChIKey of 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is FSBUKDIIQFWKGC-ULDVOPSXSA-N. The full InChI is InChI=1S/C29H27N7O15S5/c1-16-30-28(32-20-3-2-4-21(13-20)53(38,39)40)34-29(31-16)33-23-14-22(54(41,42)43)11-18-12-24(55(44,45)46)26(27(37)25(18)23)36-35-19-7-5-17(6-8-19)15-50-52-10-9-51-56(47,48)49/h2-8,11-14,37H,9-10,15H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,30,31,32,33,34)/b36-35+.
What are the key properties of 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 873.90 g/mol, XLogP of 4.67, 16 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-methyl-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[[4-(2-sulfooxyethylsulfanyloxymethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 142081519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).