3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C28H29N5O23S7 — CID 136985463

IUPAC3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCNc1ccc2c(OC)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c3O)c(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C28H29N5O23S7/c1-29-20-6-4-17-18(25(20)32-30-19-5-3-15(12-22(19)59(39,40)41)57(35,36)9-7-55-62(48,49)50)14-23(60(42,43)44)26(28(17)54-2)33-31-21-11-16(13-24(27(21)34)61(45,46)47)58(37,38)10-8-56-63(51,52)53/h3-6,11-14,29,34H,7-10H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-30+,33-31+
InChIKeyQPWFVQWSMSZDSQ-RRPBDJRISA-N
MW1028.02 g/mol
LogP2.35
Rot. Bonds19

About 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136985463) has the molecular formula C28H29N5O23S7 and a molecular weight of 1028.02 g/mol. Its IUPAC name is 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID136985463
Molecular FormulaC28H29N5O23S7
Molecular Weight1028.02 g/mol
Exact Mass1026.93
IUPAC Name3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCNc1ccc2c(OC)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c3O)c(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O
InChIInChI=1S/C28H29N5O23S7/c1-29-20-6-4-17-18(25(20)32-30-19-5-3-15(12-22(19)59(39,40)41)57(35,36)9-7-55-62(48,49)50)14-23(60(42,43)44)26(28(17)54-2)33-31-21-11-16(13-24(27(21)34)61(45,46)47)58(37,38)10-8-56-63(51,52)53/h3-6,11-14,29,34H,7-10H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-30+,33-31+
InChIKeyQPWFVQWSMSZDSQ-RRPBDJRISA-N
XLogP2.35
TPSA449.52 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001028.02
LogP ≤ 52.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-(sulfomethylamino)-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613886
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
4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613901
8-[[5-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-3-[[2-methoxy-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(methylamino)naphthalene-2-sulfonic acid
CID 136985499
4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136652758
4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
CID 158635020
2-[[4-amino-2-(methylamino)-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366324
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968
4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613950
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-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
7-amino-4-hydroxy-3,8-bis[[5-methoxy-2-sulfo-4-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 144979868

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 136985463) is 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is CNc1ccc2c(OC)c(/N=N/c3cc(S(=O)(=O)CCOS(=O)(=O)O)cc(S(=O)(=O)O)c3O)c(S(=O)(=O)O)cc2c1/N=N/c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O.
What is the InChIKey of 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is QPWFVQWSMSZDSQ-RRPBDJRISA-N. The full InChI is InChI=1S/C28H29N5O23S7/c1-29-20-6-4-17-18(25(20)32-30-19-5-3-15(12-22(19)59(39,40)41)57(35,36)9-7-55-62(48,49)50)14-23(60(42,43)44)26(28(17)54-2)33-31-21-11-16(13-24(27(21)34)61(45,46)47)58(37,38)10-8-56-63(51,52)53/h3-6,11-14,29,34H,7-10H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/b32-30+,33-31+.
What are the key properties of 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1028.02 g/mol, XLogP of 2.35, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-hydroxy-3-sulfo-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-4-methoxy-7-(methylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136985463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).