3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

C32H33N9O16S4 — CID 170655870

About 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid

3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (PubChem CID 170655870) has the molecular formula C32H33N9O16S4 and a molecular weight of 927.93 g/mol. Its IUPAC name is 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

Molecular Properties

• Compound Name: 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• PubChem CID: 170655870
• Molecular Formula: C32H33N9O16S4
• Molecular Weight: 927.93 g/mol
• Exact Mass: 927.09
• IUPAC Name: 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid
• SMILES: [H]/N=C/OCc1ccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(N)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C(=O)O)c(OC)c1
• InChI: InChI=1S/C32H33N9O16S4/c1-54-25-16-19(17-55-18-33)2-11-24(25)38-40-30-26(32(42)43)29(39-36-20-3-7-22(8-4-20)58(44,45)14-12-56-60(48,49)50)27(34)31(28(30)35)41-37-21-5-9-23(10-6-21)59(46,47)15-13-57-61(51,52)53/h2-11,16,18,33H,12-15,17,34-35H2,1H3,(H,42,43)(H,48,49,50)(H,51,52,53)/b33-18+,39-36+,40-38+,41-37+
• InChIKey: HTJVPZJTDXXWAS-AGJGUVPUSA-N
• XLogP: 5.11
• TPSA: 401.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	927.93
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The IUPAC name of 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid (CID 170655870) is 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid.

What is the SMILES notation for 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The canonical SMILES for 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is [H]/N=C/OCc1ccc(/N=N/c2c(N)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c(N)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c2C(=O)O)c(OC)c1.

What is the InChIKey of 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

The InChIKey is HTJVPZJTDXXWAS-AGJGUVPUSA-N. The full InChI is InChI=1S/C32H33N9O16S4/c1-54-25-16-19(17-55-18-33)2-11-24(25)38-40-30-26(32(42)43)29(39-36-20-3-7-22(8-4-20)58(44,45)14-12-56-60(48,49)50)27(34)31(28(30)35)41-37-21-5-9-23(10-6-21)59(46,47)15-13-57-61(51,52)53/h2-11,16,18,33H,12-15,17,34-35H2,1H3,(H,42,43)(H,48,49,50)(H,51,52,53)/b33-18+,39-36+,40-38+,41-37+.

What are the key properties of 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid?

3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid has a molecular weight of 927.93 g/mol, XLogP of 5.11, 21 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-2-[[4-(methanimidoyloxymethyl)-2-methoxyphenyl]diazenyl]-4,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzoic acid is sourced from PubChem (CID 170655870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).