2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

C29H32N7O15S5+ — CID 21044232

IUPAC2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(SOOCC[n+]2cccc(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)c1N
InChIInChI=1S/C29H31N7O15S5/c1-18-4-3-9-36(17-18)10-11-49-51-52-19-5-7-21(24(14-19)48-2)32-34-23-16-26(55(42,43)44)28(31)29(27(23)30)35-33-22-8-6-20(15-25(22)54(39,40)41)53(37,38)13-12-50-56(45,46)47/h3-9,14-17H,10-13,30-31H2,1-2H3,(H2-,39,40,41,42,43,44,45,46,47)/p+1/b34-32+,35-33+
InChIKeyZOUATVYKYMZCOP-XUXOKTBYSA-O
MW878.94 g/mol
LogP4.03
Rot. Bonds18

About 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid

2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (PubChem CID 21044232) has the molecular formula C29H32N7O15S5+ and a molecular weight of 878.94 g/mol. Its IUPAC name is 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
PubChem CID21044232
Molecular FormulaC29H32N7O15S5+
Molecular Weight878.94 g/mol
Exact Mass878.06
IUPAC Name2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
SMILESCOc1cc(SOOCC[n+]2cccc(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)c1N
InChIInChI=1S/C29H31N7O15S5/c1-18-4-3-9-36(17-18)10-11-49-51-52-19-5-7-21(24(14-19)48-2)32-34-23-16-26(55(42,43)44)28(31)29(27(23)30)35-33-22-8-6-20(15-25(22)54(39,40)41)53(37,38)13-12-50-56(45,46)47/h3-9,14-17H,10-13,30-31H2,1-2H3,(H2-,39,40,41,42,43,44,45,46,47)/p+1/b34-32+,35-33+
InChIKeyZOUATVYKYMZCOP-XUXOKTBYSA-O
XLogP4.03
TPSA339.53 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.94
LogP ≤ 54.03
H-Bond Donors ≤ 55
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid with MolForge

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Related Compounds

1-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-3-sulfophenyl]sulfanylperoxyethyl]pyridin-1-ium-4-carboxylic acid
CID 21044210
1-[2-[4-[[2,4-diamino-3-[[4-[2-(3-carboxypyridin-1-ium-1-yl)ethylsulfonyl]phenyl]diazenyl]-5-sulfophenyl]diazenyl]-3-sulfophenyl]sulfanylperoxyethyl]pyridin-1-ium-3-carboxylic acid
CID 21044205
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-[[2,4-diamino-5-[(2-sulfophenyl)diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366241
2,4-diamino-3-[(3,5-difluoro-2-sulfophenyl)diazenyl]-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 143998703
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-[[2,6-diamino-3,5-bis[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-methoxybenzenesulfonic acid
CID 59858377
7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613958
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-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
7-amino-4-hydroxy-3-[[5-methoxy-2-methyl-4-[2-(2-sulfooxyethylsulfonyl)phenyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 165365991
2,3,4-triamino-5-[[4-[2-[4-[[2,4-diamino-5-sulfo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethyl]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 144507823

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The IUPAC name of 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid (CID 21044232) is 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid.
What is the SMILES notation for 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The canonical SMILES for 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is COc1cc(SOOCC[n+]2cccc(C)c2)ccc1/N=N/c1cc(S(=O)(=O)O)c(N)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2S(=O)(=O)O)c1N.
What is the InChIKey of 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
The InChIKey is ZOUATVYKYMZCOP-XUXOKTBYSA-O. The full InChI is InChI=1S/C29H31N7O15S5/c1-18-4-3-9-36(17-18)10-11-49-51-52-19-5-7-21(24(14-19)48-2)32-34-23-16-26(55(42,43)44)28(31)29(27(23)30)35-33-22-8-6-20(15-25(22)54(39,40)41)53(37,38)13-12-50-56(45,46)47/h3-9,14-17H,10-13,30-31H2,1-2H3,(H2-,39,40,41,42,43,44,45,46,47)/p+1/b34-32+,35-33+.
What are the key properties of 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid?
2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid has a molecular weight of 878.94 g/mol, XLogP of 4.03, 18 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[[2-methoxy-4-[2-(3-methylpyridin-1-ium-1-yl)ethylperoxysulfanyl]phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid is sourced from PubChem (CID 21044232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).