7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid

C36H26N4O12S2 — CID 23312780

IUPAC7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(O)ccc23)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(O)ccc23)cc1
InChIInChI=1S/C36H26N4O12S2/c41-23-9-11-25-27(17-23)31(53(47,48)49)15-13-29(25)39-33(43)19-1-5-21(6-2-19)37-35(45)36(46)38-22-7-3-20(4-8-22)34(44)40-30-14-16-32(54(50,51)52)28-18-24(42)10-12-26(28)30/h1-18,41-42H,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,47,48,49)(H,50,51,52)
InChIKeyWFJIFMCEIVHEJE-UHFFFAOYSA-N
MW770.75 g/mol
LogP4.98
Rot. Bonds8

About 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid

7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid (PubChem CID 23312780) has the molecular formula C36H26N4O12S2 and a molecular weight of 770.75 g/mol. Its IUPAC name is 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
PubChem CID23312780
Molecular FormulaC36H26N4O12S2
Molecular Weight770.75 g/mol
Exact Mass770.10
IUPAC Name7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
SMILESO=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(O)ccc23)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(O)ccc23)cc1
InChIInChI=1S/C36H26N4O12S2/c41-23-9-11-25-27(17-23)31(53(47,48)49)15-13-29(25)39-33(43)19-1-5-21(6-2-19)37-35(45)36(46)38-22-7-3-20(4-8-22)34(44)40-30-14-16-32(54(50,51)52)28-18-24(42)10-12-26(28)30/h1-18,41-42H,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,47,48,49)(H,50,51,52)
InChIKeyWFJIFMCEIVHEJE-UHFFFAOYSA-N
XLogP4.98
TPSA265.60 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.75
LogP ≤ 54.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-4-[[4-[[2-[4-[(7-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312698
7-hydroxy-4-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348377
5-hydroxy-6-[[4-[[2-[4-[(1-hydroxy-6-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312852
4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312722
3-hydroxy-7-[[4-[[2-[4-[(6-hydroxy-8-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312864
8-hydroxy-7-[[4-[[2-[4-[(1-hydroxy-8-sulfonaphthalen-2-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid
CID 23312807
6-hydroxy-5-[[4-[[2-[4-[(2-hydroxy-6-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-2-sulfonic acid
CID 23312811
4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 23348060
2-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-5-[[4-[[4-[(2,4-dihydroxyphenyl)diazenyl]benzoyl]amino]-3-sulfophenyl]carbamoylamino]benzenesulfonic acid
CID 135449663
N-(2,4-dihydroxyphenyl)-4-hydroxybenzamide
CID 171363826
3-[[4-[(4,8-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21053518
5-hydroxy-6-[[5-[[2-[3-[(1-hydroxy-5-sulfonaphthalen-2-yl)carbamoyl]-4-methylanilino]-2-oxoacetyl]amino]-2-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689422

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid (CID 23312780) is 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid is O=C(Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(O)ccc23)cc1)C(=O)Nc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(O)ccc23)cc1.
What is the InChIKey of 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is WFJIFMCEIVHEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N4O12S2/c41-23-9-11-25-27(17-23)31(53(47,48)49)15-13-29(25)39-33(43)19-1-5-21(6-2-19)37-35(45)36(46)38-22-7-3-20(4-8-22)34(44)40-30-14-16-32(54(50,51)52)28-18-24(42)10-12-26(28)30/h1-18,41-42H,(H,37,45)(H,38,46)(H,39,43)(H,40,44)(H,47,48,49)(H,50,51,52).
What are the key properties of 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid?
7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 770.75 g/mol, XLogP of 4.98, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-[[4-[[2-[4-[(6-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]anilino]-2-oxoacetyl]amino]benzoyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 23312780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).