2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid

C29H30N8O22S7 — CID 59858377

IUPAC2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)cc(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c2N)c(S(=O)(=O)O)c1
InChIInChI=1S/C29H30N8O22S7/c1-53-16-2-5-19(24(12-16)64(44,45)46)34-37-29-27(30)22(35-32-20-6-3-17(13-25(20)65(47,48)49)62(40,41)10-8-54-60-58-56-38)15-23(28(29)31)36-33-21-7-4-18(14-26(21)66(50,51)52)63(42,43)11-9-55-61-59-57-39/h2-7,12-15,38-39H,8-11,30-31H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)/b35-32+,36-33+,37-34+
InChIKeyRKIZOTHMNBLSLW-NCHUGQAOSA-N
MW1067.06 g/mol
LogP5.40
Rot. Bonds24

About 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid

2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid (PubChem CID 59858377) has the molecular formula C29H30N8O22S7 and a molecular weight of 1067.06 g/mol. Its IUPAC name is 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
PubChem CID59858377
Molecular FormulaC29H30N8O22S7
Molecular Weight1067.06 g/mol
Exact Mass1065.95
IUPAC Name2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)cc(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c2N)c(S(=O)(=O)O)c1
InChIInChI=1S/C29H30N8O22S7/c1-53-16-2-5-19(24(12-16)64(44,45)46)34-37-29-27(30)22(35-32-20-6-3-17(13-25(20)65(47,48)49)62(40,41)10-8-54-60-58-56-38)15-23(28(29)31)36-33-21-7-4-18(14-26(21)66(50,51)52)63(42,43)11-9-55-61-59-57-39/h2-7,12-15,38-39H,8-11,30-31H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)/b35-32+,36-33+,37-34+
InChIKeyRKIZOTHMNBLSLW-NCHUGQAOSA-N
XLogP5.40
TPSA462.66 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001067.06
LogP ≤ 55.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

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Related Compounds

2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858395
2-[[2-amino-4-(methylamino)-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858618
2-[2-[4-hydroxy-2,6-dioxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]cyclohex-3-en-1-ylidene]hydrazinyl]-5-methoxybenzenesulfonic acid
CID 173465657
2,4-diamino-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-5-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028671
2-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241
2-[[8-amino-1-hydroxy-7-(methyldiazenyl)-5-sulfino-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 140535216
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
2,4-diamino-3-[[5-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]benzenesulfonic acid
CID 21028751
5-[[2,6-diamino-3-[(4-methylphenyl)diazenyl]-5-sulfophenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 157242167
2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 143998703
pentasodium;2-[[2,4-diamino-5-methyl-6-oxidoperoxysulfanyl-3-[[2-sulfonato-4-(2-sulfonatooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-oxidoperoxysulfanyloxyethylsulfonyl)benzenesulfonate
CID 59858481

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid?
The IUPAC name of 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid (CID 59858377) is 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid.
What is the SMILES notation for 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid?
The canonical SMILES for 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid is COc1ccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)cc(/N=N/c3ccc(S(=O)(=O)CCOSOOO)cc3S(=O)(=O)O)c2N)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid?
The InChIKey is RKIZOTHMNBLSLW-NCHUGQAOSA-N. The full InChI is InChI=1S/C29H30N8O22S7/c1-53-16-2-5-19(24(12-16)64(44,45)46)34-37-29-27(30)22(35-32-20-6-3-17(13-25(20)65(47,48)49)62(40,41)10-8-54-60-58-56-38)15-23(28(29)31)36-33-21-7-4-18(14-26(21)66(50,51)52)63(42,43)11-9-55-61-59-57-39/h2-7,12-15,38-39H,8-11,30-31H2,1H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)/b35-32+,36-33+,37-34+.
What are the key properties of 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid?
2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid has a molecular weight of 1067.06 g/mol, XLogP of 5.40, 24 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 59858377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).