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

C27H27N5O20S6 — CID 136613958

IUPAC7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(N)ccc2c1O
InChIInChI=1S/C27H27N5O20S6/c1-50-22-7-3-15(53(34,35)10-8-51-57(44,45)46)12-21(22)30-32-26-24(56(41,42)43)14-18-17(27(26)33)4-5-19(28)25(18)31-29-20-6-2-16(13-23(20)55(38,39)40)54(36,37)11-9-52-58(47,48)49/h2-7,12-14,33H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b31-29+,32-30+
InChIKeyALDDDRDIKQASGL-JWTBXLROSA-N
MW933.93 g/mol
LogP2.65
Rot. Bonds17

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

7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 136613958) has the molecular formula C27H27N5O20S6 and a molecular weight of 933.93 g/mol. Its IUPAC name is 7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID136613958
Molecular FormulaC27H27N5O20S6
Molecular Weight933.93 g/mol
Exact Mass932.96
IUPAC Name7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESCOc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(N)ccc2c1O
InChIInChI=1S/C27H27N5O20S6/c1-50-22-7-3-15(53(34,35)10-8-51-57(44,45)46)12-21(22)30-32-26-24(56(41,42)43)14-18-17(27(26)33)4-5-19(28)25(18)31-29-20-6-2-16(13-23(20)55(38,39)40)54(36,37)11-9-52-58(47,48)49/h2-7,12-14,33H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b31-29+,32-30+
InChIKeyALDDDRDIKQASGL-JWTBXLROSA-N
XLogP2.65
TPSA409.14 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.93
LogP ≤ 52.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

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
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
7-amino-8-[(4-ethenylsulfonyl-2-sulfophenyl)diazenyl]-4-hydroxy-3-[[2-methoxy-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 165364010
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
4-hydroxy-3-[(2-methoxy-5-sulfophenyl)diazenyl]-7-(methylamino)-8-[(2-methyl-4-propylsulfonylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136652758
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
4-hydroxy-7-(sulfomethylamino)-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613886
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
2-[[2,4-diamino-5-[[2-methoxy-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]phenyl]diazenyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858395
4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-methyl-5-(methylamino)naphthalene-2-sulfonic acid;methane
CID 158635020
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 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) is 7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1/N=N/c1c(S(=O)(=O)O)cc2c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(N)ccc2c1O.
What is the InChIKey of 7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is ALDDDRDIKQASGL-JWTBXLROSA-N. The full InChI is InChI=1S/C27H27N5O20S6/c1-50-22-7-3-15(53(34,35)10-8-51-57(44,45)46)12-21(22)30-32-26-24(56(41,42)43)14-18-17(27(26)33)4-5-19(28)25(18)31-29-20-6-2-16(13-23(20)55(38,39)40)54(36,37)11-9-52-58(47,48)49/h2-7,12-14,33H,8-11,28H2,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)/b31-29+,32-30+.
What are the key properties of 7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 933.93 g/mol, XLogP of 2.65, 17 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 136613958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).