2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid

C27H21N5O13S3 — CID 135997780

IUPAC2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
SMILESNc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4C(=O)O)c(O)c3c2)cc(S(=O)(=O)O)c2cc(S(O)(O)O)cc(O)c12
InChIInChI=1S/C27H21N5O13S3/c28-24-19(11-21(47(40,41)42)17-9-14(46(37,38)39)10-20(33)23(17)24)31-29-13-6-5-12-7-22(48(43,44)45)25(26(34)16(12)8-13)32-30-18-4-2-1-3-15(18)27(35)36/h1-11,33-34,37-39H,28H2,(H,35,36)(H,40,41,42)(H,43,44,45)/b31-29+,32-30+
InChIKeyXBVNKCKVNMCIMD-JWTBXLROSA-N
MW719.69 g/mol
LogP6.59
Rot. Bonds8

About 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid

2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid (PubChem CID 135997780) has the molecular formula C27H21N5O13S3 and a molecular weight of 719.69 g/mol. Its IUPAC name is 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
PubChem CID135997780
Molecular FormulaC27H21N5O13S3
Molecular Weight719.69 g/mol
Exact Mass719.03
IUPAC Name2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
SMILESNc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4C(=O)O)c(O)c3c2)cc(S(=O)(=O)O)c2cc(S(O)(O)O)cc(O)c12
InChIInChI=1S/C27H21N5O13S3/c28-24-19(11-21(47(40,41)42)17-9-14(46(37,38)39)10-20(33)23(17)24)31-29-13-6-5-12-7-22(48(43,44)45)25(26(34)16(12)8-13)32-30-18-4-2-1-3-15(18)27(35)36/h1-11,33-34,37-39H,28H2,(H,35,36)(H,40,41,42)(H,43,44,45)/b31-29+,32-30+
InChIKeyXBVNKCKVNMCIMD-JWTBXLROSA-N
XLogP6.59
TPSA322.65 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500719.69
LogP ≤ 56.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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

2-[[8-amino-7-[[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-1-hydroxy-5-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzoic acid
CID 135855035
4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
4-amino-5-hydroxy-3,6-bis[[8-hydroxy-6-sulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136503002
5-[(2-carboxy-5-sulfophenyl)diazenyl]-2-[(1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136640610
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
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
5-[[6-[[7-[[7-[(4-acetamido-2-sulfophenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-8-amino-1-hydroxy-3,5-disulfonaphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2-hydroxybenzoic acid
CID 136621130
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-3-hydroxynaphthalene-2-carboxylic acid
CID 136855518
8-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[(2-carboxy-4-sulfophenyl)diazenyl]naphthalene-2-carboxylic acid
CID 135827511
3-[[7-[[4-[4-[(1,8-dihydroxy-4-sulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-8-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]-4,5-dihydroxynaphthalene-1-sulfonic acid
CID 3045278
5-[[4-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 137492459

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid (CID 135997780) is 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid is Nc1c(/N=N/c2ccc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4C(=O)O)c(O)c3c2)cc(S(=O)(=O)O)c2cc(S(O)(O)O)cc(O)c12.
What is the InChIKey of 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid?
The InChIKey is XBVNKCKVNMCIMD-JWTBXLROSA-N. The full InChI is InChI=1S/C27H21N5O13S3/c28-24-19(11-21(47(40,41)42)17-9-14(46(37,38)39)10-20(33)23(17)24)31-29-13-6-5-12-7-22(48(43,44)45)25(26(34)16(12)8-13)32-30-18-4-2-1-3-15(18)27(35)36/h1-11,33-34,37-39H,28H2,(H,35,36)(H,40,41,42)(H,43,44,45)/b31-29+,32-30+.
What are the key properties of 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid?
2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid has a molecular weight of 719.69 g/mol, XLogP of 6.59, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[[1-amino-8-hydroxy-4-sulfo-6-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]diazenyl]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid is sourced from PubChem (CID 135997780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).