disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate

C35H25N11Na2O7S2 — CID 135854003

IUPACdisodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESNc1ccc(/N=N/c2ccc3[nH]c(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])c(/N=N/c7ccccc7)c(O)c6c5N)cc4)nc3c2)c(N)c1.[Na+].[Na+]
InChIInChI=1S/C35H27N11O7S2.2Na/c36-20-8-12-25(24(37)16-20)44-43-23-11-13-26-27(17-23)40-35(39-26)18-6-9-22(10-7-18)42-45-32-28(54(48,49)50)14-19-15-29(55(51,52)53)33(34(47)30(19)31(32)38)46-41-21-4-2-1-3-5-21;;/h1-17,47H,36-38H2,(H,39,40)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b44-43+,45-42+,46-41+;;
InChIKeyUWPASOYQKUKDRA-VUIMVHMPSA-L
MW821.77 g/mol
LogP1.90
Rot. Bonds9

About disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate

disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate (PubChem CID 135854003) has the molecular formula C35H25N11Na2O7S2 and a molecular weight of 821.77 g/mol. Its IUPAC name is disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
PubChem CID135854003
Molecular FormulaC35H25N11Na2O7S2
Molecular Weight821.77 g/mol
Exact Mass821.12
IUPAC Namedisodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
SMILESNc1ccc(/N=N/c2ccc3[nH]c(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])c(/N=N/c7ccccc7)c(O)c6c5N)cc4)nc3c2)c(N)c1.[Na+].[Na+]
InChIInChI=1S/C35H27N11O7S2.2Na/c36-20-8-12-25(24(37)16-20)44-43-23-11-13-26-27(17-23)40-35(39-26)18-6-9-22(10-7-18)42-45-32-28(54(48,49)50)14-19-15-29(55(51,52)53)33(34(47)30(19)31(32)38)46-41-21-4-2-1-3-5-21;;/h1-17,47H,36-38H2,(H,39,40)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b44-43+,45-42+,46-41+;;
InChIKeyUWPASOYQKUKDRA-VUIMVHMPSA-L
XLogP1.90
TPSA315.53 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.77
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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 disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate with MolForge

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Related Compounds

tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
CID 135571041
CID 170844336
CID 170844336
4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
3-amino-4-[[4-(1H-benzimidazol-2-yl)phenyl]diazenyl]phenol
CID 135585466
potassium;sodium;5-amino-3-[[4-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]sulfamoyl]phenyl]diazenyl]-4-hydroxy-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135853860
4-amino-3-[[2-butoxy-4-[3-butoxy-4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136734413
CID 170854187
CID 170854187
sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
sodium 7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonate
CID 135570888
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687

Frequently Asked Questions

What is the IUPAC name of disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The IUPAC name of disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate (CID 135854003) is disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate is Nc1ccc(/N=N/c2ccc3[nH]c(-c4ccc(/N=N/c5c(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])c(/N=N/c7ccccc7)c(O)c6c5N)cc4)nc3c2)c(N)c1.[Na+].[Na+].
What is the InChIKey of disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate?
The InChIKey is UWPASOYQKUKDRA-VUIMVHMPSA-L. The full InChI is InChI=1S/C35H27N11O7S2.2Na/c36-20-8-12-25(24(37)16-20)44-43-23-11-13-26-27(17-23)40-35(39-26)18-6-9-22(10-7-18)42-45-32-28(54(48,49)50)14-19-15-29(55(51,52)53)33(34(47)30(19)31(32)38)46-41-21-4-2-1-3-5-21;;/h1-17,47H,36-38H2,(H,39,40)(H,48,49,50)(H,51,52,53);;/q;2*+1/p-2/b44-43+,45-42+,46-41+;;.
What are the key properties of disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate?
disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate has a molecular weight of 821.77 g/mol, XLogP of 1.90, 9 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-amino-3-[[4-[5-[(2,4-diaminophenyl)diazenyl]-1H-benzimidazol-2-yl]phenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate is sourced from PubChem (CID 135854003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).