7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid

C45H33N11O24S8 — CID 137031426

About 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid

7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid (PubChem CID 137031426) has the molecular formula C45H33N11O24S8 and a molecular weight of 1368.35 g/mol. Its IUPAC name is 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid.

Molecular Properties

• Compound Name: 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
• PubChem CID: 137031426
• Molecular Formula: C45H33N11O24S8
• Molecular Weight: 1368.35 g/mol
• Exact Mass: 1366.95
• IUPAC Name: 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid
• SMILES: O=C(NCCS(=O)(=O)O)Nc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(-c5ccccc5)[nH]n(-c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)c4=O)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cccc2s1
• InChI: InChI=1S/C45H33N11O24S8/c57-41-24-9-12-29(50-53-40-38(21-5-2-1-3-6-21)55-56(43(40)58)22-15-26-27(35(16-22)85(69,70)71)17-23(83(63,64)65)18-36(26)86(72,73)74)42(88(78,79)80)25(24)10-11-28(41)49-52-32-19-30(47-44(59)46-13-14-82(60,61)62)31(20-37(32)87(75,76)77)51-54-45-48-39-33(81-45)7-4-8-34(39)84(66,67)68/h1-12,15-20,55,57H,13-14H2,(H2,46,47,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-49+,53-50+,54-51+
• InChIKey: HDKZOQSHYQVWFY-WSUSHDEBSA-N
• XLogP: 7.19
• TPSA: 566.79 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1368.35
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid?

The IUPAC name of 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid (CID 137031426) is 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid.

What is the SMILES notation for 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid?

The canonical SMILES for 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid is O=C(NCCS(=O)(=O)O)Nc1cc(/N=N/c2ccc3c(S(=O)(=O)O)c(/N=N/c4c(-c5ccccc5)[nH]n(-c5cc(S(=O)(=O)O)c6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c6c5)c4=O)ccc3c2O)c(S(=O)(=O)O)cc1/N=N/c1nc2c(S(=O)(=O)O)cccc2s1.

What is the InChIKey of 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid?

The InChIKey is HDKZOQSHYQVWFY-WSUSHDEBSA-N. The full InChI is InChI=1S/C45H33N11O24S8/c57-41-24-9-12-29(50-53-40-38(21-5-2-1-3-6-21)55-56(43(40)58)22-15-26-27(35(16-22)85(69,70)71)17-23(83(63,64)65)18-36(26)86(72,73)74)42(88(78,79)80)25(24)10-11-28(41)49-52-32-19-30(47-44(59)46-13-14-82(60,61)62)31(20-37(32)87(75,76)77)51-54-45-48-39-33(81-45)7-4-8-34(39)84(66,67)68/h1-12,15-20,55,57H,13-14H2,(H2,46,47,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H,75,76,77)(H,78,79,80)/b52-49+,53-50+,54-51+.

What are the key properties of 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid?

7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid has a molecular weight of 1368.35 g/mol, XLogP of 7.19, 18 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[5-hydroxy-1-sulfo-6-[[2-sulfo-4-[(4-sulfo-1,3-benzothiazol-2-yl)diazenyl]-5-(2-sulfoethylcarbamoylamino)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-3-oxo-5-phenyl-1H-pyrazol-2-yl]naphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 137031426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).