4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C34H29N13O13S4 — CID 135848712

About 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135848712) has the molecular formula C34H29N13O13S4 and a molecular weight of 955.95 g/mol. Its IUPAC name is 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 135848712
• Molecular Formula: C34H29N13O13S4
• Molecular Weight: 955.95 g/mol
• Exact Mass: 955.09
• IUPAC Name: 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: Nc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)O)c(N)cc5N)cc4)c(O)c3c2N)cc1
• InChI: InChI=1S/C34H29N13O13S4/c35-20-11-22(37)26(61(49,50)51)13-24(20)44-40-16-1-5-18(6-2-16)42-46-32-28(63(55,56)57)9-15-10-29(64(58,59)60)33(34(48)30(15)31(32)39)47-43-19-7-3-17(4-8-19)41-45-25-14-27(62(52,53)54)23(38)12-21(25)36/h1-14,48H,35-39H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b44-40+,45-41+,46-42+,47-43+
• InChIKey: FXXFIMKBSJLZJX-SSBBCRENSA-N
• XLogP: 7.10
• TPSA: 466.69 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	955.95
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	10
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 135848712) is 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is Nc1cc(N)c(S(=O)(=O)O)cc1/N=N/c1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc(/N=N/c5cc(S(=O)(=O)O)c(N)cc5N)cc4)c(O)c3c2N)cc1.

What is the InChIKey of 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is FXXFIMKBSJLZJX-SSBBCRENSA-N. The full InChI is InChI=1S/C34H29N13O13S4/c35-20-11-22(37)26(61(49,50)51)13-24(20)44-40-16-1-5-18(6-2-16)42-46-32-28(63(55,56)57)9-15-10-29(64(58,59)60)33(34(48)30(15)31(32)39)47-43-19-7-3-17(4-8-19)41-45-25-14-27(62(52,53)54)23(38)12-21(25)36/h1-14,48H,35-39H2,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b44-40+,45-41+,46-42+,47-43+.

What are the key properties of 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 955.95 g/mol, XLogP of 7.10, 12 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135848712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).