sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C54H42N10NaO21S6+ — CID 54605357

IUPACsodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(/C=C/c2ccc(-n3on3-c3ccc(/C=C/c4ccc(/N=N/c5ccc(/N=N/c6cccc(S(=O)(=O)O)c6)cc5OC)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C54H42N10O21S6.Na/c1-83-49-27-39(57-55-37-5-3-7-45(25-37)86(65,66)67)19-23-47(49)61-59-41-17-13-33(51(29-41)88(71,72)73)9-11-35-15-21-43(31-53(35)90(77,78)79)63-64(85-63)44-22-16-36(54(32-44)91(80,81)82)12-10-34-14-18-42(30-52(34)89(74,75)76)60-62-48-24-20-40(28-50(48)84-2)58-56-38-6-4-8-46(26-38)87(68,69)70;/h3-32H,1-2H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);/q;+1/b11-9+,12-10+,57-55+,58-56+,61-59+,62-60+;
InChIKeyYPNYXFAKQVJCGB-QAOZYMNLSA-N
MW1382.37 g/mol
LogP9.36
Rot. Bonds22

About sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 54605357) has the molecular formula C54H42N10NaO21S6+ and a molecular weight of 1382.37 g/mol. Its IUPAC name is sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namesodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID54605357
Molecular FormulaC54H42N10NaO21S6+
Molecular Weight1382.37 g/mol
Exact Mass1381.07
IUPAC Namesodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESCOc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(/C=C/c2ccc(-n3on3-c3ccc(/C=C/c4ccc(/N=N/c5ccc(/N=N/c6cccc(S(=O)(=O)O)c6)cc5OC)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C54H42N10O21S6.Na/c1-83-49-27-39(57-55-37-5-3-7-45(25-37)86(65,66)67)19-23-47(49)61-59-41-17-13-33(51(29-41)88(71,72)73)9-11-35-15-21-43(31-53(35)90(77,78)79)63-64(85-63)44-22-16-36(54(32-44)91(80,81)82)12-10-34-14-18-42(30-52(34)89(74,75)76)60-62-48-24-20-40(28-50(48)84-2)58-56-38-6-4-8-46(26-38)87(68,69)70;/h3-32H,1-2H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);/q;+1/b11-9+,12-10+,57-55+,58-56+,61-59+,62-60+;
InChIKeyYPNYXFAKQVJCGB-QAOZYMNLSA-N
XLogP9.36
TPSA466.56 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001382.37
LogP ≤ 59.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid with MolForge

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Related Compounds

CID 170841644
CID 170841644
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646692
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
sodium 5-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-[(E)-2-[4-[(4-hydroxynaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135421920
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
dilithium;3-[[3-methoxy-4-[[[2-methoxy-4-[(3-sulfophenyl)diazenyl]anilino]-oxidomethylidene]amino]phenyl]diazenyl]benzenesulfonate
CID 136863325
5-[(2,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(2,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135422240
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-[4-[(E)-2-[4-[[2-methoxy-5-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]imino-oxidoazaniumyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]-oxidoazanium
CID 6441783

Frequently Asked Questions

What is the IUPAC name of sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 54605357) is sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(/C=C/c2ccc(-n3on3-c3ccc(/C=C/c4ccc(/N=N/c5ccc(/N=N/c6cccc(S(=O)(=O)O)c6)cc5OC)cc4S(=O)(=O)O)c(S(=O)(=O)O)c3)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is YPNYXFAKQVJCGB-QAOZYMNLSA-N. The full InChI is InChI=1S/C54H42N10O21S6.Na/c1-83-49-27-39(57-55-37-5-3-7-45(25-37)86(65,66)67)19-23-47(49)61-59-41-17-13-33(51(29-41)88(71,72)73)9-11-35-15-21-43(31-53(35)90(77,78)79)63-64(85-63)44-22-16-36(54(32-44)91(80,81)82)12-10-34-14-18-42(30-52(34)89(74,75)76)60-62-48-24-20-40(28-50(48)84-2)58-56-38-6-4-8-46(26-38)87(68,69)70;/h3-32H,1-2H3,(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);/q;+1/b11-9+,12-10+,57-55+,58-56+,61-59+,62-60+;.
What are the key properties of sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 1382.37 g/mol, XLogP of 9.36, 22 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[4-[3-[4-[(E)-2-[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]oxadiaziridin-2-yl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 54605357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).