6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

C35H30N12O5S — CID 136694712

IUPAC6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESNc1ccc(/N=N/c2cccc(/N=C(\O)Nc3cccc(/N=N/c4c(S(=O)(=O)O)cc5ccc(/N=N/c6ccc(N)cc6N)cc5c4O)c3)c2)c(N)c1
InChIInChI=1S/C35H30N12O5S/c36-20-8-11-30(28(38)14-20)45-42-24-5-1-3-22(16-24)40-35(49)41-23-4-2-6-25(17-23)44-47-33-32(53(50,51)52)13-19-7-10-26(18-27(19)34(33)48)43-46-31-12-9-21(37)15-29(31)39/h1-18,48H,36-39H2,(H2,40,41,49)(H,50,51,52)/b45-42+,46-43+,47-44+
InChIKeyQFVCKJAUQSNBDD-FDTMPBKJSA-N
MW730.77 g/mol
LogP9.02
Rot. Bonds9

About 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid

6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (PubChem CID 136694712) has the molecular formula C35H30N12O5S and a molecular weight of 730.77 g/mol. Its IUPAC name is 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
PubChem CID136694712
Molecular FormulaC35H30N12O5S
Molecular Weight730.77 g/mol
Exact Mass730.22
IUPAC Name6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
SMILESNc1ccc(/N=N/c2cccc(/N=C(\O)Nc3cccc(/N=N/c4c(S(=O)(=O)O)cc5ccc(/N=N/c6ccc(N)cc6N)cc5c4O)c3)c2)c(N)c1
InChIInChI=1S/C35H30N12O5S/c36-20-8-11-30(28(38)14-20)45-42-24-5-1-3-22(16-24)40-35(49)41-23-4-2-6-25(17-23)44-47-33-32(53(50,51)52)13-19-7-10-26(18-27(19)34(33)48)43-46-31-12-9-21(37)15-29(31)39/h1-18,48H,36-39H2,(H2,40,41,49)(H,50,51,52)/b45-42+,46-43+,47-44+
InChIKeyQFVCKJAUQSNBDD-FDTMPBKJSA-N
XLogP9.02
TPSA297.46 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500730.77
LogP ≤ 59.02
H-Bond Donors ≤ 58
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
CID 170854148
CID 170854148
sodium 6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-2-sulfonatoanilino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonate
CID 137099563
6-amino-4-hydroxy-3-[[4-[(4-phenyldiazenyl-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 4189029
3-[(4-aminophenyl)diazenyl]-6-anilino-4-hydroxynaphthalene-2-sulfonic acid
CID 136917514
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
4-hydroxy-6-[(8-hydroxy-7-phenyldiazenyl-6-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 177409198
6-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165341644
5-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-methylnaphthalen-2-yl]diazenyl]-2-[4-[[7-[(2,4-diaminophenyl)diazenyl]-1-hydroxynaphthalen-2-yl]diazenyl]anilino]benzenesulfonic acid
CID 135587698
diazanium;5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid
CID 136721090
5-[[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]benzene-1,3-dicarboxylic acid;azane
CID 170841906

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The IUPAC name of 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid (CID 136694712) is 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid.
What is the SMILES notation for 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The canonical SMILES for 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is Nc1ccc(/N=N/c2cccc(/N=C(\O)Nc3cccc(/N=N/c4c(S(=O)(=O)O)cc5ccc(/N=N/c6ccc(N)cc6N)cc5c4O)c3)c2)c(N)c1.
What is the InChIKey of 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
The InChIKey is QFVCKJAUQSNBDD-FDTMPBKJSA-N. The full InChI is InChI=1S/C35H30N12O5S/c36-20-8-11-30(28(38)14-20)45-42-24-5-1-3-22(16-24)40-35(49)41-23-4-2-6-25(17-23)44-47-33-32(53(50,51)52)13-19-7-10-26(18-27(19)34(33)48)43-46-31-12-9-21(37)15-29(31)39/h1-18,48H,36-39H2,(H2,40,41,49)(H,50,51,52)/b45-42+,46-43+,47-44+.
What are the key properties of 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid?
6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid has a molecular weight of 730.77 g/mol, XLogP of 9.02, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-diaminophenyl)diazenyl]-3-[[3-[[N-[3-[(2,4-diaminophenyl)diazenyl]phenyl]-C-hydroxycarbonimidoyl]amino]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid is sourced from PubChem (CID 136694712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).