7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C40H36N8O13S2 — CID 137200938

IUPAC7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCOc1ccc(/N=N/c2cc(OC)c(/N=N/c3cc(OC)c(/N=N/c4c(S(=O)(=O)O)cc5cc(NC(=O)c6ccc(N)cc6)ccc5c4O)cc3OC)cc2OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C40H36N8O13S2/c1-57-25-11-13-27(36(16-25)62(51,52)53)43-44-28-17-33(59-3)29(18-32(28)58-2)45-46-30-19-35(61-5)31(20-34(30)60-4)47-48-38-37(63(54,55)56)15-22-14-24(10-12-26(22)39(38)49)42-40(50)21-6-8-23(41)9-7-21/h6-20,49H,41H2,1-5H3,(H,42,50)(H,51,52,53)(H,54,55,56)/b44-43+,46-45+,48-47+
InChIKeyXSBCNSCXUWXYCE-BSUGIOAUSA-N
MW900.90 g/mol
LogP9.16
Rot. Bonds15

About 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 137200938) has the molecular formula C40H36N8O13S2 and a molecular weight of 900.90 g/mol. Its IUPAC name is 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID137200938
Molecular FormulaC40H36N8O13S2
Molecular Weight900.90 g/mol
Exact Mass900.18
IUPAC Name7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESCOc1ccc(/N=N/c2cc(OC)c(/N=N/c3cc(OC)c(/N=N/c4c(S(=O)(=O)O)cc5cc(NC(=O)c6ccc(N)cc6)ccc5c4O)cc3OC)cc2OC)c(S(=O)(=O)O)c1
InChIInChI=1S/C40H36N8O13S2/c1-57-25-11-13-27(36(16-25)62(51,52)53)43-44-28-17-33(59-3)29(18-32(28)58-2)45-46-30-19-35(61-5)31(20-34(30)60-4)47-48-38-37(63(54,55)56)15-22-14-24(10-12-26(22)39(38)49)42-40(50)21-6-8-23(41)9-7-21/h6-20,49H,41H2,1-5H3,(H,42,50)(H,51,52,53)(H,54,55,56)/b44-43+,46-45+,48-47+
InChIKeyXSBCNSCXUWXYCE-BSUGIOAUSA-N
XLogP9.16
TPSA304.40 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.90
LogP ≤ 59.16
H-Bond Donors ≤ 55
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'}

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Related Compounds

7-[(4-aminobenzoyl)amino]-3-[[4-[(2,4-dimethyl-6-sulfophenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200653
sodium 7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[(2-methoxy-5-methylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666463
2-[[2-acetamido-4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxyphenyl]diazenyl]-5-sulfobenzoic acid
CID 136612883
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854
7-anilino-4-hydroxy-3-[[2-hydroxy-5-methoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137280015
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethoxy-4-[[4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136632814
sodium 7-[[4-[[4-[(4-aminobenzoyl)amino]benzoyl]amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 135422260
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
6-amino-3-[[2,5-bis(2-hydroxyethoxy)-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 142007649

Frequently Asked Questions

What is the IUPAC name of 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 137200938) is 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is COc1ccc(/N=N/c2cc(OC)c(/N=N/c3cc(OC)c(/N=N/c4c(S(=O)(=O)O)cc5cc(NC(=O)c6ccc(N)cc6)ccc5c4O)cc3OC)cc2OC)c(S(=O)(=O)O)c1.
What is the InChIKey of 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is XSBCNSCXUWXYCE-BSUGIOAUSA-N. The full InChI is InChI=1S/C40H36N8O13S2/c1-57-25-11-13-27(36(16-25)62(51,52)53)43-44-28-17-33(59-3)29(18-32(28)58-2)45-46-30-19-35(61-5)31(20-34(30)60-4)47-48-38-37(63(54,55)56)15-22-14-24(10-12-26(22)39(38)49)42-40(50)21-6-8-23(41)9-7-21/h6-20,49H,41H2,1-5H3,(H,42,50)(H,51,52,53)(H,54,55,56)/b44-43+,46-45+,48-47+.
What are the key properties of 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 900.90 g/mol, XLogP of 9.16, 15 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-aminobenzoyl)amino]-3-[[4-[[2,5-dimethoxy-4-[(4-methoxy-2-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 137200938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).