4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

C48H37N9O12S6 — CID 58991274

About 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid

4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 58991274) has the molecular formula C48H37N9O12S6 and a molecular weight of 1124.28 g/mol. Its IUPAC name is 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• PubChem CID: 58991274
• Molecular Formula: C48H37N9O12S6
• Molecular Weight: 1124.28 g/mol
• Exact Mass: 1123.09
• IUPAC Name: 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
• SMILES: NC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)Nc3c(/N=N/c4ccc(-c5ccc(/N=N/c6cc(S(=O)(=O)O)c7ccccc7c6N)cc5)cc4)cc(S(=O)(=O)O)c4ccccc34)cc2SOOO)c(S(=O)(=O)O)c1
• InChI: InChI=1S/C48H37N9O12S6/c49-45-37-7-3-1-5-35(37)43(74(62,63)64)25-39(45)56-54-31-17-11-27(12-18-31)28-13-19-32(20-14-28)55-57-40-26-44(75(65,66)67)36-6-2-4-8-38(36)46(40)53-48(71)52-33-21-15-29(41(23-33)72-69-68-58)9-10-30-16-22-34(51-47(50)70)24-42(30)73(59,60)61/h1-26,58H,49H2,(H3,50,51,70)(H2,52,53,71)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b10-9+,56-54+,57-55+
• InChIKey: WPNNGRKFVXUHDM-WTDIZMLNSA-N
• XLogP: 11.88
• TPSA: 339.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1124.28
LogP ≤ 5	11.88
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The IUPAC name of 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 58991274) is 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid.

What is the SMILES notation for 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The canonical SMILES for 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is NC(=S)Nc1ccc(/C=C/c2ccc(NC(=S)Nc3c(/N=N/c4ccc(-c5ccc(/N=N/c6cc(S(=O)(=O)O)c7ccccc7c6N)cc5)cc4)cc(S(=O)(=O)O)c4ccccc34)cc2SOOO)c(S(=O)(=O)O)c1.

What is the InChIKey of 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

The InChIKey is WPNNGRKFVXUHDM-WTDIZMLNSA-N. The full InChI is InChI=1S/C48H37N9O12S6/c49-45-37-7-3-1-5-35(37)43(74(62,63)64)25-39(45)56-54-31-17-11-27(12-18-31)28-13-19-32(20-14-28)55-57-40-26-44(75(65,66)67)36-6-2-4-8-38(36)46(40)53-48(71)52-33-21-15-29(41(23-33)72-69-68-58)9-10-30-16-22-34(51-47(50)70)24-42(30)73(59,60)61/h1-26,58H,49H2,(H3,50,51,70)(H2,52,53,71)(H,59,60,61)(H,62,63,64)(H,65,66,67)/b10-9+,56-54+,57-55+.

What are the key properties of 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid?

4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 1124.28 g/mol, XLogP of 11.88, 16 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-[[4-[4-[[1-[[4-[(E)-2-[4-(carbamothioylamino)-2-sulfophenyl]ethenyl]-3-(trioxidanylsulfanyl)phenyl]carbamothioylamino]-4-sulfonaphthalen-2-yl]diazenyl]phenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 58991274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).