4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid

C27H19N5O8S2 — CID 170961674

IUPAC4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(=O)O)cc3)c3ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C27H19N5O8S2/c28-23-9-10-24(19-7-5-17(13-21(19)23)41(35,36)37)31-32-26-12-11-25(20-8-6-18(14-22(20)26)42(38,39)40)30-29-16-3-1-15(2-4-16)27(33)34/h1-14H,28H2,(H,33,34)(H,35,36,37)(H,38,39,40)/b30-29+,32-31+
InChIKeyIGRUBUAPDVQWRO-PNBBGTCESA-N
MW605.61 g/mol
LogP6.60
Rot. Bonds7

About 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid

4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid (PubChem CID 170961674) has the molecular formula C27H19N5O8S2 and a molecular weight of 605.61 g/mol. Its IUPAC name is 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
PubChem CID170961674
Molecular FormulaC27H19N5O8S2
Molecular Weight605.61 g/mol
Exact Mass605.07
IUPAC Name4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(=O)O)cc3)c3ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C27H19N5O8S2/c28-23-9-10-24(19-7-5-17(13-21(19)23)41(35,36)37)31-32-26-12-11-25(20-8-6-18(14-22(20)26)42(38,39)40)30-29-16-3-1-15(2-4-16)27(33)34/h1-14H,28H2,(H,33,34)(H,35,36,37)(H,38,39,40)/b30-29+,32-31+
InChIKeyIGRUBUAPDVQWRO-PNBBGTCESA-N
XLogP6.60
TPSA221.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 56.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

5-[(4-amino-7-methylsulfonylnaphthalen-1-yl)diazenyl]-8-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 88888496
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
4-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 136743149
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
CID 170845569
CID 170845569
5-amino-8-[[4-[(E)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 10010342
5-amino-8-[[4-[(Z)-2-[4-[(4-amino-7-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 125125346
[3-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium
CID 139649873
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165362994
sodium 8-amino-5-[[4-(4-hydroxyphenyl)phenyl]diazenyl]naphthalene-2-sulfonate
CID 135488966

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The IUPAC name of 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid (CID 170961674) is 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid.
What is the SMILES notation for 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The canonical SMILES for 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid is Nc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(=O)O)cc3)c3ccc(S(=O)(=O)O)cc23)c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
The InChIKey is IGRUBUAPDVQWRO-PNBBGTCESA-N. The full InChI is InChI=1S/C27H19N5O8S2/c28-23-9-10-24(19-7-5-17(13-21(19)23)41(35,36)37)31-32-26-12-11-25(20-8-6-18(14-22(20)26)42(38,39)40)30-29-16-3-1-15(2-4-16)27(33)34/h1-14H,28H2,(H,33,34)(H,35,36,37)(H,38,39,40)/b30-29+,32-31+.
What are the key properties of 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid?
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid has a molecular weight of 605.61 g/mol, XLogP of 6.60, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid is sourced from PubChem (CID 170961674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).