8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid

C37H30N4O11S2 — CID 54450902

IUPAC8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
SMILESCc1cc(C(=O)Nc2ccc(O)c3c(S(=O)(=O)O)cccc23)ccc1NC(=O)Nc1ccc(C(=O)Nc2ccc(O)c3c(S(=O)(=O)O)cccc23)cc1C
InChIInChI=1S/C37H30N4O11S2/c1-19-17-21(35(44)38-27-13-15-29(42)33-23(27)5-3-7-31(33)53(47,48)49)9-11-25(19)40-37(46)41-26-12-10-22(18-20(26)2)36(45)39-28-14-16-30(43)34-24(28)6-4-8-32(34)54(50,51)52/h3-18,42-43H,1-2H3,(H,38,44)(H,39,45)(H2,40,41,46)(H,47,48,49)(H,50,51,52)
InChIKeyWUXDOVBZHVJOMD-UHFFFAOYSA-N
MW770.80 g/mol
LogP6.66
Rot. Bonds8

About 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid

8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid (PubChem CID 54450902) has the molecular formula C37H30N4O11S2 and a molecular weight of 770.80 g/mol. Its IUPAC name is 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
PubChem CID54450902
Molecular FormulaC37H30N4O11S2
Molecular Weight770.80 g/mol
Exact Mass770.14
IUPAC Name8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
SMILESCc1cc(C(=O)Nc2ccc(O)c3c(S(=O)(=O)O)cccc23)ccc1NC(=O)Nc1ccc(C(=O)Nc2ccc(O)c3c(S(=O)(=O)O)cccc23)cc1C
InChIInChI=1S/C37H30N4O11S2/c1-19-17-21(35(44)38-27-13-15-29(42)33-23(27)5-3-7-31(33)53(47,48)49)9-11-25(19)40-37(46)41-26-12-10-22(18-20(26)2)36(45)39-28-14-16-30(43)34-24(28)6-4-8-32(34)54(50,51)52/h3-18,42-43H,1-2H3,(H,38,44)(H,39,45)(H2,40,41,46)(H,47,48,49)(H,50,51,52)
InChIKeyWUXDOVBZHVJOMD-UHFFFAOYSA-N
XLogP6.66
TPSA248.53 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.80
LogP ≤ 56.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-[[4-[[2-[4-[(8-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689451
4-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 23348060
8-hydroxy-1-[[4-[[2-[4-[(8-hydroxy-2-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-2-sulfonic acid
CID 88689460
3-hydroxy-4-[[4-[[2-[4-[(2-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689807
5-hydroxy-8-[(3-nitrobenzoyl)amino]naphthalene-1-sulfonic acid
CID 23348288
8-hydroxy-4-[4-[[4-[(5-hydroxy-4-sulfonaphthalen-1-yl)amino]-2-methylbenzoyl]carbamoylcarbamoyl]-3-methylanilino]naphthalene-1-sulfonic acid
CID 20564641
8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
CID 58091300
8-[(3-amino-4-methylbenzoyl)amino]naphthalene-1-sulfonic acid
CID 118717106
5-[(3-amino-4-methylbenzoyl)amino]-6-hydroxynaphthalene-1-sulfonic acid
CID 23348164
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
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
CID 171342060
CID 171342060

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid?
The IUPAC name of 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid (CID 54450902) is 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid.
What is the SMILES notation for 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid?
The canonical SMILES for 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid is Cc1cc(C(=O)Nc2ccc(O)c3c(S(=O)(=O)O)cccc23)ccc1NC(=O)Nc1ccc(C(=O)Nc2ccc(O)c3c(S(=O)(=O)O)cccc23)cc1C.
What is the InChIKey of 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid?
The InChIKey is WUXDOVBZHVJOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O11S2/c1-19-17-21(35(44)38-27-13-15-29(42)33-23(27)5-3-7-31(33)53(47,48)49)9-11-25(19)40-37(46)41-26-12-10-22(18-20(26)2)36(45)39-28-14-16-30(43)34-24(28)6-4-8-32(34)54(50,51)52/h3-18,42-43H,1-2H3,(H,38,44)(H,39,45)(H2,40,41,46)(H,47,48,49)(H,50,51,52).
What are the key properties of 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid?
8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid has a molecular weight of 770.80 g/mol, XLogP of 6.66, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-5-[[4-[[4-[(4-hydroxy-5-sulfonaphthalen-1-yl)carbamoyl]-2-methylphenyl]carbamoylamino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid is sourced from PubChem (CID 54450902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).