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

C34H33N5O20S6 — CID 165365991

IUPAC7-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
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c(N)ccc3c2O)c(C)cc1-c1ccccc1S(=O)(=O)CCOS(=O)(=O)O
InChIInChI=1S/C34H33N5O20S6/c1-19-15-23(21-5-3-4-6-29(21)61(43,44)14-12-59-65(54,55)56)28(57-2)18-27(19)37-39-33-31(63(48,49)50)17-24-22(34(33)40)8-9-25(35)32(24)38-36-26-10-7-20(16-30(26)62(45,46)47)60(41,42)13-11-58-64(51,52)53/h3-10,15-18,40H,11-14,35H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b38-36+,39-37+
InChIKeyLORDEQSBSCJUMF-NFSGFYSESA-N
MW1024.05 g/mol
LogP4.62
Rot. Bonds18

About 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

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 (PubChem CID 165365991) has the molecular formula C34H33N5O20S6 and a molecular weight of 1024.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID165365991
Molecular FormulaC34H33N5O20S6
Molecular Weight1024.05 g/mol
Exact Mass1023.00
IUPAC Name7-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
SMILESCOc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c(N)ccc3c2O)c(C)cc1-c1ccccc1S(=O)(=O)CCOS(=O)(=O)O
InChIInChI=1S/C34H33N5O20S6/c1-19-15-23(21-5-3-4-6-29(21)61(43,44)14-12-59-65(54,55)56)28(57-2)18-27(19)37-39-33-31(63(48,49)50)17-24-22(34(33)40)8-9-25(35)32(24)38-36-26-10-7-20(16-30(26)62(45,46)47)60(41,42)13-11-58-64(51,52)53/h3-10,15-18,40H,11-14,35H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b38-36+,39-37+
InChIKeyLORDEQSBSCJUMF-NFSGFYSESA-N
XLogP4.62
TPSA409.14 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001024.05
LogP ≤ 54.62
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-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613958
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
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
8-hydroxy-7-[[2-methoxy-5-methyl-4-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 136600445
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
4-hydroxy-7-(sulfomethylamino)-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613886
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
2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366361
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
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-[[5-methoxy-2-methyl-4-[2-(2-sulfooxyethylsulfonyl)phenyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2c(S(=O)(=O)O)cc3c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c(N)ccc3c2O)c(C)cc1-c1ccccc1S(=O)(=O)CCOS(=O)(=O)O.
What is the InChIKey of 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?
The InChIKey is LORDEQSBSCJUMF-NFSGFYSESA-N. The full InChI is InChI=1S/C34H33N5O20S6/c1-19-15-23(21-5-3-4-6-29(21)61(43,44)14-12-59-65(54,55)56)28(57-2)18-27(19)37-39-33-31(63(48,49)50)17-24-22(34(33)40)8-9-25(35)32(24)38-36-26-10-7-20(16-30(26)62(45,46)47)60(41,42)13-11-58-64(51,52)53/h3-10,15-18,40H,11-14,35H2,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b38-36+,39-37+.
What are the key properties of 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?
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 has a molecular weight of 1024.05 g/mol, XLogP of 4.62, 18 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-[[5-methoxy-2-methyl-4-[2-(2-sulfooxyethylsulfonyl)phenyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 165365991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).