4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid

C37H32N6O15S4 — CID 136735939

IUPAC4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)cc1/N=C(\O)Nc1cc(C)c(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1OC
InChIInChI=1S/C37H32N6O15S4/c1-19-9-33(35(57-3)17-29(19)40-42-31-15-25(61(51,52)53)13-21-11-23(59(45,46)47)5-7-27(21)31)38-37(44)39-34-10-20(2)30(18-36(34)58-4)41-43-32-16-26(62(54,55)56)14-22-12-24(60(48,49)50)6-8-28(22)32/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+
InChIKeyBUGYOHVXIJNUHI-IZRQRQPJSA-N
MW928.96 g/mol
LogP8.10
Rot. Bonds12

About 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid

4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 136735939) has the molecular formula C37H32N6O15S4 and a molecular weight of 928.96 g/mol. Its IUPAC name is 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID136735939
Molecular FormulaC37H32N6O15S4
Molecular Weight928.96 g/mol
Exact Mass928.08
IUPAC Name4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCOc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)cc1/N=C(\O)Nc1cc(C)c(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1OC
InChIInChI=1S/C37H32N6O15S4/c1-19-9-33(35(57-3)17-29(19)40-42-31-15-25(61(51,52)53)13-21-11-23(59(45,46)47)5-7-27(21)31)38-37(44)39-34-10-20(2)30(18-36(34)58-4)41-43-32-16-26(62(54,55)56)14-22-12-24(60(48,49)50)6-8-28(22)32/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+
InChIKeyBUGYOHVXIJNUHI-IZRQRQPJSA-N
XLogP8.10
TPSA330.00 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500928.96
LogP ≤ 58.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

3-amino-N-[3-[[4-[[N-[4-[[3-[[(3-aminophenyl)-hydroxymethylidene]amino]-2-methyl-5-sulfophenyl]diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]-2-methyl-5-sulfophenyl]benzenecarboximidic acid
CID 136795480
4-[(5-methoxy-2,4-dimethylphenyl)diazenyl]naphthalene-2,6-disulfonic acid
CID 89345722
tetrasodium;4-[[4-[[[[6-[(3-chloro-2-hydroxy-5-sulfophenyl)diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]amino]-hydroxymethylidene]amino]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid;copper
CID 170840795
4-hydroxy-5-[[5-[[hydroxy-[[5-hydroxy-7-sulfo-6-[[2-sulfo-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalen-2-yl]amino]methylidene]amino]-4-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 170845490
7-[[4-[[N-[4-[(6,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyphenyl]-C-hydroxycarbonimidoyl]amino]-3-methoxyphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 136784926
CID 170841645
CID 170841645
4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid;molecular hydrogen
CID 159760951
CID 156592243
CID 156592243
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
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
8-[(4-amino-2,5-dimethoxyphenyl)diazenyl]-5-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137492596

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 136735939) is 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is COc1cc(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)c(C)cc1/N=C(\O)Nc1cc(C)c(/N=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1OC.
What is the InChIKey of 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is BUGYOHVXIJNUHI-IZRQRQPJSA-N. The full InChI is InChI=1S/C37H32N6O15S4/c1-19-9-33(35(57-3)17-29(19)40-42-31-15-25(61(51,52)53)13-21-11-23(59(45,46)47)5-7-27(21)31)38-37(44)39-34-10-20(2)30(18-36(34)58-4)41-43-32-16-26(62(54,55)56)14-22-12-24(60(48,49)50)6-8-28(22)32/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/b42-40+,43-41+.
What are the key properties of 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid?
4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 928.96 g/mol, XLogP of 8.10, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[N-[4-[(3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]-C-hydroxycarbonimidoyl]amino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136735939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).