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

C34H29N13NaO7S2+ — CID 135422073

IUPACsodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(/N=N/c6ccc(N)cc6N)cc5)c(O)c4c3N)cc2)c(N)c1.[Na+]
InChIInChI=1S/C34H29N13O7S2.Na/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38;/h1-16,48H,35-39H2,(H,49,50,51)(H,52,53,54);/q;+1/b44-40+,45-41+,46-42+,47-43+;
InChIKeyMWHBBQJVIWCEFG-UILSKPCISA-N
MW818.81 g/mol
LogP5.62
Rot. Bonds10

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

sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135422073) has the molecular formula C34H29N13NaO7S2+ and a molecular weight of 818.81 g/mol. Its IUPAC name is sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID135422073
Molecular FormulaC34H29N13NaO7S2+
Molecular Weight818.81 g/mol
Exact Mass818.16
IUPAC Namesodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(/N=N/c6ccc(N)cc6N)cc5)c(O)c4c3N)cc2)c(N)c1.[Na+]
InChIInChI=1S/C34H29N13O7S2.Na/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38;/h1-16,48H,35-39H2,(H,49,50,51)(H,52,53,54);/q;+1/b44-40+,45-41+,46-42+,47-43+;
InChIKeyMWHBBQJVIWCEFG-UILSKPCISA-N
XLogP5.62
TPSA357.95 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500818.81
LogP ≤ 55.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

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'}

Analyze sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 135422073) is sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is Nc1ccc(/N=N/c2ccc(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5ccc(/N=N/c6ccc(N)cc6N)cc5)c(O)c4c3N)cc2)c(N)c1.[Na+].
What is the InChIKey of sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is MWHBBQJVIWCEFG-UILSKPCISA-N. The full InChI is InChI=1S/C34H29N13O7S2.Na/c35-18-1-11-26(24(37)15-18)44-40-20-3-7-22(8-4-20)42-46-32-28(55(49,50)51)13-17-14-29(56(52,53)54)33(34(48)30(17)31(32)39)47-43-23-9-5-21(6-10-23)41-45-27-12-2-19(36)16-25(27)38;/h1-16,48H,35-39H2,(H,49,50,51)(H,52,53,54);/q;+1/b44-40+,45-41+,46-42+,47-43+;.
What are the key properties of sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 818.81 g/mol, XLogP of 5.62, 10 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-3,6-bis[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135422073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).