5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid

C28H34N6O12S3 — CID 118029533

About 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid

5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 118029533) has the molecular formula C28H34N6O12S3 and a molecular weight of 742.81 g/mol. Its IUPAC name is 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 118029533
• Molecular Formula: C28H34N6O12S3
• Molecular Weight: 742.81 g/mol
• Exact Mass: 742.14
• IUPAC Name: 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: COc1cc(NNc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c(C)cc1NNc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O
• InChI: InChI=1S/C28H34N6O12S3/c1-16-11-23(32-33-27-25(49(43,44)45)13-17-12-20(48(40,41)42)14-21(29)26(17)28(27)37)24(46-2)15-22(16)31-30-18-3-5-19(6-4-18)47(38,39)34(7-9-35)8-10-36/h3-6,11-15,30-33,35-37H,7-10,29H2,1-2H3,(H,40,41,42)(H,43,44,45)
• InChIKey: VXIVGENHCCEAAJ-UHFFFAOYSA-N
• XLogP: 1.79
• TPSA: 290.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.81
LogP ≤ 5	1.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid (CID 118029533) is 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid is COc1cc(NNc2ccc(S(=O)(=O)N(CCO)CCO)cc2)c(C)cc1NNc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O.

What is the InChIKey of 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is VXIVGENHCCEAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O12S3/c1-16-11-23(32-33-27-25(49(43,44)45)13-17-12-20(48(40,41)42)14-21(29)26(17)28(27)37)24(46-2)15-22(16)31-30-18-3-5-19(6-4-18)47(38,39)34(7-9-35)8-10-36/h3-6,11-15,30-33,35-37H,7-10,29H2,1-2H3,(H,40,41,42)(H,43,44,45).

What are the key properties of 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid?

5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 742.81 g/mol, XLogP of 1.79, 15 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[2-[4-[2-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]hydrazinyl]-2-methoxy-5-methylphenyl]hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 118029533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).