3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid

C45H44N10O11S2 — CID 136795480

About 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid

3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid (PubChem CID 136795480) has the molecular formula C45H44N10O11S2 and a molecular weight of 965.04 g/mol. Its IUPAC name is 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid.

Molecular Properties

• Compound Name: 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid
• PubChem CID: 136795480
• Molecular Formula: C45H44N10O11S2
• Molecular Weight: 965.04 g/mol
• Exact Mass: 964.26
• IUPAC Name: 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid
• SMILES: COc1cc(/N=N/c2cc(S(=O)(=O)O)cc(/N=C(\O)c3cccc(N)c3)c2C)c(C)cc1/N=C(\O)Nc1cc(C)c(/N=N/c2cc(S(=O)(=O)O)cc(/N=C(\O)c3cccc(N)c3)c2C)cc1OC
• InChI: InChI=1S/C45H44N10O11S2/c1-23-13-39(41(65-5)21-33(23)52-54-37-19-31(67(59,60)61)17-35(25(37)3)48-43(56)27-9-7-11-29(46)15-27)50-45(58)51-40-14-24(2)34(22-42(40)66-6)53-55-38-20-32(68(62,63)64)18-36(26(38)4)49-44(57)28-10-8-12-30(47)16-28/h7-22H,46-47H2,1-6H3,(H,48,56)(H,49,57)(H2,50,51,58)(H,59,60,61)(H,62,63,64)/b54-52+,55-53+
• InChIKey: XZZWLTJKKIDVNK-UTTFBYFCSA-N
• XLogP: 10.36
• TPSA: 338.48 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	965.04
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid?

The IUPAC name of 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid (CID 136795480) is 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid.

What is the SMILES notation for 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid?

The canonical SMILES for 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)cc(/N=C(\O)c3cccc(N)c3)c2C)c(C)cc1/N=C(\O)Nc1cc(C)c(/N=N/c2cc(S(=O)(=O)O)cc(/N=C(\O)c3cccc(N)c3)c2C)cc1OC.

What is the InChIKey of 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid?

The InChIKey is XZZWLTJKKIDVNK-UTTFBYFCSA-N. The full InChI is InChI=1S/C45H44N10O11S2/c1-23-13-39(41(65-5)21-33(23)52-54-37-19-31(67(59,60)61)17-35(25(37)3)48-43(56)27-9-7-11-29(46)15-27)50-45(58)51-40-14-24(2)34(22-42(40)66-6)53-55-38-20-32(68(62,63)64)18-36(26(38)4)49-44(57)28-10-8-12-30(47)16-28/h7-22H,46-47H2,1-6H3,(H,48,56)(H,49,57)(H2,50,51,58)(H,59,60,61)(H,62,63,64)/b54-52+,55-53+.

What are the key properties of 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid?

3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid has a molecular weight of 965.04 g/mol, XLogP of 10.36, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid is sourced from PubChem (CID 136795480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).