4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid

C34H24N2O7S — CID 170524161

IUPAC4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc2cccc(O)c12)c1ccc(-c2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)cc(O)c34)cc2)cc1
InChIInChI=1S/C34H24N2O7S/c37-29-9-3-5-22-4-1-7-27(31(22)29)35-33(39)23-14-10-20(11-15-23)21-12-16-24(17-13-21)34(40)36-28-8-2-6-25-18-26(44(41,42)43)19-30(38)32(25)28/h1-19,37-38H,(H,35,39)(H,36,40)(H,41,42,43)
InChIKeyDQTGDIPWXIIPJK-UHFFFAOYSA-N
MW604.64 g/mol
LogP6.82
Rot. Bonds6

About 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid

4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid (PubChem CID 170524161) has the molecular formula C34H24N2O7S and a molecular weight of 604.64 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid
PubChem CID170524161
Molecular FormulaC34H24N2O7S
Molecular Weight604.64 g/mol
Exact Mass604.13
IUPAC Name4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc2cccc(O)c12)c1ccc(-c2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)cc(O)c34)cc2)cc1
InChIInChI=1S/C34H24N2O7S/c37-29-9-3-5-22-4-1-7-27(31(22)29)35-33(39)23-14-10-20(11-15-23)21-12-16-24(17-13-21)34(40)36-28-8-2-6-25-18-26(44(41,42)43)19-30(38)32(25)28/h1-19,37-38H,(H,35,39)(H,36,40)(H,41,42,43)
InChIKeyDQTGDIPWXIIPJK-UHFFFAOYSA-N
XLogP6.82
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.64
LogP ≤ 56.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[(3-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348123
5-(carbamoylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 18965669
5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282
4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248693
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690
8-amino-3-methylnaphthalen-1-ol;5-hydroxy-7-methyl-4-[(4-methylbenzoyl)amino]naphthalene-1-sulfonic acid;5-hydroxy-7-methyl-4-[(4-methylbenzoyl)amino]naphthalene-2-sulfonic acid
CID 54021393
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2-sulfonic acid
CID 129188390
8-[[4-[4-[(4-aminobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-sulfonic acid
CID 129275749
4-chloro-3-[(4-phenylbenzoyl)amino]benzenesulfonic acid
CID 139946841
5-[[3-[(4-methylbenzoyl)amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 141031698

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid?
The IUPAC name of 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid (CID 170524161) is 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid is O=C(Nc1cccc2cccc(O)c12)c1ccc(-c2ccc(C(=O)Nc3cccc4cc(S(=O)(=O)O)cc(O)c34)cc2)cc1.
What is the InChIKey of 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid?
The InChIKey is DQTGDIPWXIIPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2O7S/c37-29-9-3-5-22-4-1-7-27(31(22)29)35-33(39)23-14-10-20(11-15-23)21-12-16-24(17-13-21)34(40)36-28-8-2-6-25-18-26(44(41,42)43)19-30(38)32(25)28/h1-19,37-38H,(H,35,39)(H,36,40)(H,41,42,43).
What are the key properties of 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid?
4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid has a molecular weight of 604.64 g/mol, XLogP of 6.82, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 170524161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).