4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C34H24N6O6S2 — CID 2750502

IUPAC4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESNc1c(/N=N/c2ccc(C#Cc3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C34H24N6O6S2/c35-33-27-7-3-1-5-25(27)31(47(41,42)43)19-29(33)39-37-23-15-11-21(12-16-23)9-10-22-13-17-24(18-14-22)38-40-30-20-32(48(44,45)46)26-6-2-4-8-28(26)34(30)36/h1-8,11-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b39-37+,40-38+
InChIKeyYJBUMEFNAJFCRJ-HVMBLDELSA-N
MW676.74 g/mol
LogP7.88
Rot. Bonds6

About 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 2750502) has the molecular formula C34H24N6O6S2 and a molecular weight of 676.74 g/mol. Its IUPAC name is 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID2750502
Molecular FormulaC34H24N6O6S2
Molecular Weight676.74 g/mol
Exact Mass676.12
IUPAC Name4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESNc1c(/N=N/c2ccc(C#Cc3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C34H24N6O6S2/c35-33-27-7-3-1-5-25(27)31(47(41,42)43)19-29(33)39-37-23-15-11-21(12-16-23)9-10-22-13-17-24(18-14-22)38-40-30-20-32(48(44,45)46)26-6-2-4-8-28(26)34(30)36/h1-8,11-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b39-37+,40-38+
InChIKeyYJBUMEFNAJFCRJ-HVMBLDELSA-N
XLogP7.88
TPSA210.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 57.88
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[[4-[(E)-2-phenylethenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 102244456
4-amino-3-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]-2-methylphenyl]-3-methylphenyl]diazenyl]naphthalene-1-sulfonate
CID 139208471
disodium;4-amino-3-[[4-[4-[(2-hydroxy-8-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 139595340
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793
3-[[4-[(4-aminonaphthalen-1-yl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 136714819
4-amino-3-[[6-(3-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonic acid
CID 56639940
4-amino-5-hydroxy-6-(naphthalen-1-yldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 136688709
4-amino-5-hydroxy-6-(methyldiazenyl)-3-phenyldiazenylnaphthalene-1,7-disulfonic acid
CID 135854946
4-amino-3-[[4-[4-[2-(2-oxo-8-sulfonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 74089549
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
sodium 5-amino-6-phenyldiazenylquinoline-8-sulfonate
CID 140612138
sodium;3-amino-4-hydroxynaphthalene-1-sulfonic acid;hydride
CID 173284943

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 2750502) is 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is Nc1c(/N=N/c2ccc(C#Cc3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is YJBUMEFNAJFCRJ-HVMBLDELSA-N. The full InChI is InChI=1S/C34H24N6O6S2/c35-33-27-7-3-1-5-25(27)31(47(41,42)43)19-29(33)39-37-23-15-11-21(12-16-23)9-10-22-13-17-24(18-14-22)38-40-30-20-32(48(44,45)46)26-6-2-4-8-28(26)34(30)36/h1-8,11-20H,35-36H2,(H,41,42,43)(H,44,45,46)/b39-37+,40-38+.
What are the key properties of 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?
4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 676.74 g/mol, XLogP of 7.88, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[[4-[2-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]ethynyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 2750502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).