sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid

C21H16N2NaO9S2+ — CID 54608541

IUPACsodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[Na+]
InChIInChI=1S/C21H16N2O9S2.Na/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32;/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32);/q;+1
InChIKeyGTBJUKYCAIOSRJ-UHFFFAOYSA-N
MW527.49 g/mol
LogP0.55
Rot. Bonds4

About sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid

sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid (PubChem CID 54608541) has the molecular formula C21H16N2NaO9S2+ and a molecular weight of 527.49 g/mol. Its IUPAC name is sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Namesodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
PubChem CID54608541
Molecular FormulaC21H16N2NaO9S2+
Molecular Weight527.49 g/mol
Exact Mass527.02
IUPAC Namesodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
SMILESO=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[Na+]
InChIInChI=1S/C21H16N2O9S2.Na/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32;/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32);/q;+1
InChIKeyGTBJUKYCAIOSRJ-UHFFFAOYSA-N
XLogP0.55
TPSA190.33 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.49
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-7-[[4-[[4-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674250
4-hydroxy-7-[[3-[[3-[(5-hydroxy-7-sulfonaphthalen-2-yl)sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 54097080
2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-3-sulfonaphthalen-1-yl]oxyacetic acid
CID 22041811
CID 87126465
CID 87126465
CID 87937963
CID 87937963
3-[(5-hydroxy-7-sulfonaphthalen-2-yl)amino]benzoic acid
CID 15450962
3-[[2,5-dimethyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid
CID 136917498
6-[[3-[[3,5-bis[(5,7-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]-5-[(5,7-disulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 88804635
4-[(2Z)-2-[6-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]-1-oxo-3-sulfonaphthalen-2-ylidene]hydrazinyl]benzoic acid
CID 6335455
7-[(2-chlorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589443
7-[(4-fluorophenyl)methylamino]-4-hydroxynaphthalene-2-sulfonic acid
CID 155589449
7-(benzoyloxymethylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 175367614

Frequently Asked Questions

What is the IUPAC name of sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid?
The IUPAC name of sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid (CID 54608541) is sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid.
What is the SMILES notation for sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid?
The canonical SMILES for sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid is O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1.[Na+].
What is the InChIKey of sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid?
The InChIKey is GTBJUKYCAIOSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O9S2.Na/c24-19-9-15(33(27,28)29)7-11-5-13(1-3-17(11)19)22-21(26)23-14-2-4-18-12(6-14)8-16(10-20(18)25)34(30,31)32;/h1-10,24-25H,(H2,22,23,26)(H,27,28,29)(H,30,31,32);/q;+1.
What are the key properties of sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid?
sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid has a molecular weight of 527.49 g/mol, XLogP of 0.55, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-hydroxy-7-[(5-hydroxy-7-sulfonaphthalen-2-yl)carbamoylamino]naphthalene-2-sulfonic acid is sourced from PubChem (CID 54608541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).