7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol

C27H23N5O4S — CID 135968686

IUPAC7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
SMILESCc1ccc2c(/N=N/c3ccccc3)ccc(/N=N/c3c(S(O)(O)O)cc4ccc(N)cc4c3O)c2c1
InChIInChI=1S/C27H23N5O4S/c1-16-7-10-20-22(13-16)24(12-11-23(20)30-29-19-5-3-2-4-6-19)31-32-26-25(37(34,35)36)14-17-8-9-18(28)15-21(17)27(26)33/h2-15,33-36H,28H2,1H3/b30-29+,32-31+
InChIKeyGFNGMIRWWOCKIE-PNBBGTCESA-N
MW513.58 g/mol
LogP9.00
Rot. Bonds5

About 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol

7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol (PubChem CID 135968686) has the molecular formula C27H23N5O4S and a molecular weight of 513.58 g/mol. Its IUPAC name is 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol.

Molecular Properties

Compound Name7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
PubChem CID135968686
Molecular FormulaC27H23N5O4S
Molecular Weight513.58 g/mol
Exact Mass513.15
IUPAC Name7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol
SMILESCc1ccc2c(/N=N/c3ccccc3)ccc(/N=N/c3c(S(O)(O)O)cc4ccc(N)cc4c3O)c2c1
InChIInChI=1S/C27H23N5O4S/c1-16-7-10-20-22(13-16)24(12-11-23(20)30-29-19-5-3-2-4-6-19)31-32-26-25(37(34,35)36)14-17-8-9-18(28)15-21(17)27(26)33/h2-15,33-36H,28H2,1H3/b30-29+,32-31+
InChIKeyGFNGMIRWWOCKIE-PNBBGTCESA-N
XLogP9.00
TPSA156.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.58
LogP ≤ 59.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
trisodium;6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonate
CID 135565092
4-hydroxy-6-methyl-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 154602868
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-carboxynaphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 135827510
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane
CID 170841906
diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136721090
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 135827511
5-[[4-[4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135565243
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
6-amino-4-hydroxy-3-[(4-phenyldiazenyl-2-propoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 135920985

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol?
The IUPAC name of 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol (CID 135968686) is 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol.
What is the SMILES notation for 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol?
The canonical SMILES for 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol is Cc1ccc2c(/N=N/c3ccccc3)ccc(/N=N/c3c(S(O)(O)O)cc4ccc(N)cc4c3O)c2c1.
What is the InChIKey of 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol?
The InChIKey is GFNGMIRWWOCKIE-PNBBGTCESA-N. The full InChI is InChI=1S/C27H23N5O4S/c1-16-7-10-20-22(13-16)24(12-11-23(20)30-29-19-5-3-2-4-6-19)31-32-26-25(37(34,35)36)14-17-8-9-18(28)15-21(17)27(26)33/h2-15,33-36H,28H2,1H3/b30-29+,32-31+.
What are the key properties of 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol?
7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol has a molecular weight of 513.58 g/mol, XLogP of 9.00, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[(7-methyl-4-phenyldiazenylnaphthalen-1-yl)diazenyl]-3-(trihydroxy-λ4-sulfanyl)naphthalen-1-ol is sourced from PubChem (CID 135968686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).