6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid

C48H40N6O9S3 — CID 18343806

IUPAC6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cccc2c(/N=N/c3ccccc3S(=O)(=O)Oc3ccc(C(C)(C)c4ccc(OS(=O)(=O)c5ccccc5/N=N/c5c(N)ccc6c(S(=O)(=O)O)cccc56)cc4)cc3)c(N)ccc12
InChIInChI=1S/C48H40N6O9S3/c1-30-10-8-11-37-35(30)26-28-39(49)46(37)53-51-41-13-4-6-15-44(41)65(58,59)62-33-22-18-31(19-23-33)48(2,3)32-20-24-34(25-21-32)63-66(60,61)45-16-7-5-14-42(45)52-54-47-38-12-9-17-43(64(55,56)57)36(38)27-29-40(47)50/h4-29H,49-50H2,1-3H3,(H,55,56,57)/b53-51+,54-52+
InChIKeyXOXKNUXQJFMQJD-NQOGYPPHSA-N
MW941.08 g/mol
LogP11.40
Rot. Bonds13

About 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid

6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 18343806) has the molecular formula C48H40N6O9S3 and a molecular weight of 941.08 g/mol. Its IUPAC name is 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID18343806
Molecular FormulaC48H40N6O9S3
Molecular Weight941.08 g/mol
Exact Mass940.20
IUPAC Name6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCc1cccc2c(/N=N/c3ccccc3S(=O)(=O)Oc3ccc(C(C)(C)c4ccc(OS(=O)(=O)c5ccccc5/N=N/c5c(N)ccc6c(S(=O)(=O)O)cccc56)cc4)cc3)c(N)ccc12
InChIInChI=1S/C48H40N6O9S3/c1-30-10-8-11-37-35(30)26-28-39(49)46(37)53-51-41-13-4-6-15-44(41)65(58,59)62-33-22-18-31(19-23-33)48(2,3)32-20-24-34(25-21-32)63-66(60,61)45-16-7-5-14-42(45)52-54-47-38-12-9-17-43(64(55,56)57)36(38)27-29-40(47)50/h4-29H,49-50H2,1-3H3,(H,55,56,57)/b53-51+,54-52+
InChIKeyXOXKNUXQJFMQJD-NQOGYPPHSA-N
XLogP11.40
TPSA242.59 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.08
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid with MolForge

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

Launch Full Analysis

Related Compounds

[4-(2-phenylpropan-2-yl)phenyl] naphthalene-1-sulfonate
CID 88693060
6-amino-5-[(4-ethylsulfonylphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 59012389
5-[4-[2-[4-[1,1-bis[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]ethyl]phenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 101094433
5-[(4-amino-3-methoxyphenyl)diazenyl]naphthalene-1-sulfonic acid
CID 148930754
6-methyl-5-(methyldiazenyl)naphthalene-1-sulfonic acid
CID 54155491
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-5-methyl-2-sulfophenyl]-2-methyl-5-sulfophenyl]diazenyl]-4-hydroxynaphthalene-1-sulfonic acid
CID 165360336
2-methylaniline;naphthalene-1-sulfonic acid
CID 87775732
5-[4-[2-[5-[2-[4-[2-[5-[2-[4-(6-diazonio-5-hydroxynaphthalen-1-yl)sulfonyloxyphenyl]propan-2-yl]-2,4-dihydroxyphenyl]propan-2-yl]phenyl]propan-2-yl]-2,4-dihydroxyphenyl]propan-2-yl]phenoxy]sulfonyl-1-hydroxynaphthalene-2-diazonium
CID 101197148
4-naphthalen-1-ylsulfonyloxybenzenesulfonic acid
CID 142649275
5-methoxysulfonyl-6-methylnaphthalene-1-sulfonic acid
CID 142035347
5-[(2,4-diaminophenyl)diazenyl]naphthalene-1-sulfonic acid
CID 165363379
8-methyl-5-[[4-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 122680887

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid (CID 18343806) is 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid is Cc1cccc2c(/N=N/c3ccccc3S(=O)(=O)Oc3ccc(C(C)(C)c4ccc(OS(=O)(=O)c5ccccc5/N=N/c5c(N)ccc6c(S(=O)(=O)O)cccc56)cc4)cc3)c(N)ccc12.
What is the InChIKey of 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is XOXKNUXQJFMQJD-NQOGYPPHSA-N. The full InChI is InChI=1S/C48H40N6O9S3/c1-30-10-8-11-37-35(30)26-28-39(49)46(37)53-51-41-13-4-6-15-44(41)65(58,59)62-33-22-18-31(19-23-33)48(2,3)32-20-24-34(25-21-32)63-66(60,61)45-16-7-5-14-42(45)52-54-47-38-12-9-17-43(64(55,56)57)36(38)27-29-40(47)50/h4-29H,49-50H2,1-3H3,(H,55,56,57)/b53-51+,54-52+.
What are the key properties of 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid?
6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 941.08 g/mol, XLogP of 11.40, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[2-[4-[2-[4-[2-[(2-amino-5-methylnaphthalen-1-yl)diazenyl]phenyl]sulfonyloxyphenyl]propan-2-yl]phenoxy]sulfonylphenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 18343806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).