6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid

C28H18N6O8S2 — CID 146699059

IUPAC6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
SMILESN#Cc1cc(/N=N/c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3O)c3cc(S(=O)(=O)O)ccc23)ccc1C(N)=O
InChIInChI=1S/C28H18N6O8S2/c29-14-15-12-16(4-6-18(15)28(30)36)31-32-23-10-11-24(22-13-17(43(37,38)39)5-7-19(22)23)33-34-25-9-8-20-21(27(25)35)2-1-3-26(20)44(40,41)42/h1-13,35H,(H2,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-33+
InChIKeyQSGFVGPDACIBRL-HSBKYFPUSA-N
MW630.62 g/mol
LogP5.99
Rot. Bonds7

About 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid

6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid (PubChem CID 146699059) has the molecular formula C28H18N6O8S2 and a molecular weight of 630.62 g/mol. Its IUPAC name is 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
PubChem CID146699059
Molecular FormulaC28H18N6O8S2
Molecular Weight630.62 g/mol
Exact Mass630.06
IUPAC Name6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid
SMILESN#Cc1cc(/N=N/c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3O)c3cc(S(=O)(=O)O)ccc23)ccc1C(N)=O
InChIInChI=1S/C28H18N6O8S2/c29-14-15-12-16(4-6-18(15)28(30)36)31-32-23-10-11-24(22-13-17(43(37,38)39)5-7-19(22)23)33-34-25-9-8-20-21(27(25)35)2-1-3-26(20)44(40,41)42/h1-13,35H,(H2,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-33+
InChIKeyQSGFVGPDACIBRL-HSBKYFPUSA-N
XLogP5.99
TPSA245.29 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.62
LogP ≤ 55.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-hydroxy-6-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 135422209
5-amino-8-[[7-sulfo-4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 88888450
8-amino-4-hydroxy-5-[[4-[[5-hydroxy-7-sulfo-4-[(8-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
CID 162697049
2-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]-5-[(4-sulfophenyl)diazenyl]benzoic acid
CID 136640607
3-[[4-[(4-amino-2-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid;sulfur trioxide
CID 158495842
3-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 140963183
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
sodium 2-[(1-hydroxy-5-sulfonaphthalen-2-yl)diazenyl]-4-nitrophenolate
CID 170843186
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]-5-[(5-hydroxynaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
CID 140963073
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid (CID 146699059) is 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid is N#Cc1cc(/N=N/c2ccc(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3O)c3cc(S(=O)(=O)O)ccc23)ccc1C(N)=O.
What is the InChIKey of 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is QSGFVGPDACIBRL-HSBKYFPUSA-N. The full InChI is InChI=1S/C28H18N6O8S2/c29-14-15-12-16(4-6-18(15)28(30)36)31-32-23-10-11-24(22-13-17(43(37,38)39)5-7-19(22)23)33-34-25-9-8-20-21(27(25)35)2-1-3-26(20)44(40,41)42/h1-13,35H,(H2,30,36)(H,37,38,39)(H,40,41,42)/b32-31+,34-33+.
What are the key properties of 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid?
6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 630.62 g/mol, XLogP of 5.99, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[(4-carbamoyl-3-cyanophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]-5-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 146699059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).