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

C49H45N3O11S2 — CID 54021393

IUPAC8-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
SMILESCc1cc(O)c2c(N)cccc2c1.Cc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(C)cc(O)c23)cc1.Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(C)cc(O)c23)cc1
InChIInChI=1S/2C19H17NO5S.C11H11NO/c1-11-3-5-13(6-4-11)19(22)20-16-10-15(26(23,24)25)9-14-7-12(2)8-17(21)18(14)16;1-11-3-5-13(6-4-11)19(22)20-15-7-8-17(26(23,24)25)14-9-12(2)10-16(21)18(14)15;1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2*3-10,21H,1-2H3,(H,20,22)(H,23,24,25);2-6,13H,12H2,1H3
InChIKeyKZDYURQYZDAKAJ-UHFFFAOYSA-N
MW916.04 g/mol
LogP9.76
Rot. Bonds6

About 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

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 (PubChem CID 54021393) has the molecular formula C49H45N3O11S2 and a molecular weight of 916.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID54021393
Molecular FormulaC49H45N3O11S2
Molecular Weight916.04 g/mol
Exact Mass915.25
IUPAC Name8-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
SMILESCc1cc(O)c2c(N)cccc2c1.Cc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(C)cc(O)c23)cc1.Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(C)cc(O)c23)cc1
InChIInChI=1S/2C19H17NO5S.C11H11NO/c1-11-3-5-13(6-4-11)19(22)20-16-10-15(26(23,24)25)9-14-7-12(2)8-17(21)18(14)16;1-11-3-5-13(6-4-11)19(22)20-15-7-8-17(26(23,24)25)14-9-12(2)10-16(21)18(14)15;1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2*3-10,21H,1-2H3,(H,20,22)(H,23,24,25);2-6,13H,12H2,1H3
InChIKeyKZDYURQYZDAKAJ-UHFFFAOYSA-N
XLogP9.76
TPSA253.65 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.04
LogP ≤ 59.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
4-hydroxy-5-[[4-[4-[(8-hydroxynaphthalen-1-yl)carbamoyl]phenyl]benzoyl]amino]naphthalene-2-sulfonic acid
CID 170524161
5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345
4-amino-5-hydroxynaphthalene-1,7-disulfonic acid;5-amino-4-hydroxynaphthalene-2-sulfonic acid;sulfur trioxide
CID 158624379
5-[(3-aminobenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 23348123
8-amino-3-methylnaphthalen-1-ol
CID 18710111
4-acetamido-5-hydroxynaphthalene-1,7-disulfonic acid;2,4-diaminobenzenesulfonic acid
CID 88696579
5-(carbamoylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 18965669
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
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
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-[(4-aminobenzoyl)amino]-8-hydroxynaphthalene-1-sulfonic acid
CID 23348060

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O)c2c(N)cccc2c1.Cc1ccc(C(=O)Nc2cc(S(=O)(=O)O)cc3cc(C)cc(O)c23)cc1.Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(C)cc(O)c23)cc1.
What is the InChIKey of 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?
The InChIKey is KZDYURQYZDAKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H17NO5S.C11H11NO/c1-11-3-5-13(6-4-11)19(22)20-16-10-15(26(23,24)25)9-14-7-12(2)8-17(21)18(14)16;1-11-3-5-13(6-4-11)19(22)20-15-7-8-17(26(23,24)25)14-9-12(2)10-16(21)18(14)15;1-7-5-8-3-2-4-9(12)11(8)10(13)6-7/h2*3-10,21H,1-2H3,(H,20,22)(H,23,24,25);2-6,13H,12H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 916.04 g/mol, XLogP of 9.76, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54021393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).