2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid

C34H30N8O18S4 — CID 88966397

About 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid

2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid (PubChem CID 88966397) has the molecular formula C34H30N8O18S4 and a molecular weight of 966.92 g/mol. Its IUPAC name is 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid
• PubChem CID: 88966397
• Molecular Formula: C34H30N8O18S4
• Molecular Weight: 966.92 g/mol
• Exact Mass: 966.06
• IUPAC Name: 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid
• SMILES: Cc1c(N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1cc(OCC(=O)O)c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1OCC(=O)O
• InChI: InChI=1S/C34H30N8O18S4/c1-17-31(35)33(36-18-2-6-20(7-3-18)61(47,48)49)38-34(37-19-4-8-21(9-5-19)62(50,51)52)32(17)42-40-24-14-26(59-15-29(43)44)23(13-27(24)60-16-30(45)46)39-41-25-12-22(63(53,54)55)10-11-28(25)64(56,57)58/h2-14H,15-16,35H2,1H3,(H,43,44)(H,45,46)(H2,36,37,38)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/b41-39+,42-40+
• InChIKey: UOXBYCDPPOWTJO-LMXNTIJMSA-N
• XLogP: 5.20
• TPSA: 422.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	966.92
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

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 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid?

The IUPAC name of 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid (CID 88966397) is 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid?

The canonical SMILES for 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid is Cc1c(N)c(Nc2ccc(S(=O)(=O)O)cc2)nc(Nc2ccc(S(=O)(=O)O)cc2)c1/N=N/c1cc(OCC(=O)O)c(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)cc1OCC(=O)O.

What is the InChIKey of 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid?

The InChIKey is UOXBYCDPPOWTJO-LMXNTIJMSA-N. The full InChI is InChI=1S/C34H30N8O18S4/c1-17-31(35)33(36-18-2-6-20(7-3-18)61(47,48)49)38-34(37-19-4-8-21(9-5-19)62(50,51)52)32(17)42-40-24-14-26(59-15-29(43)44)23(13-27(24)60-16-30(45)46)39-41-25-12-22(63(53,54)55)10-11-28(25)64(56,57)58/h2-14H,15-16,35H2,1H3,(H,43,44)(H,45,46)(H2,36,37,38)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)/b41-39+,42-40+.

What are the key properties of 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid?

2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid has a molecular weight of 966.92 g/mol, XLogP of 5.20, 18 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-amino-4-methyl-2,6-bis(4-sulfoanilino)-3-pyridinyl]diazenyl]-4-(carboxymethoxy)-2-[(2,5-disulfophenyl)diazenyl]phenoxy]acetic acid is sourced from PubChem (CID 88966397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).