sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

C18H17N3NaO8S2+ — CID 135421847

IUPACsodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCCNc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na+]
InChIInChI=1S/C18H17N3O8S2.Na/c1-2-19-11-3-5-12(6-4-11)20-21-17-15(31(27,28)29)8-10-7-13(30(24,25)26)9-14(22)16(10)18(17)23;/h3-9,19,22-23H,2H2,1H3,(H,24,25,26)(H,27,28,29);/q;+1/b21-20+;
InChIKeyOOUMQCCPBIDKPF-ANVLNOONSA-N
MW490.47 g/mol
LogP0.60
Rot. Bonds6

About sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid

sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (PubChem CID 135421847) has the molecular formula C18H17N3NaO8S2+ and a molecular weight of 490.47 g/mol. Its IUPAC name is sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
PubChem CID135421847
Molecular FormulaC18H17N3NaO8S2+
Molecular Weight490.47 g/mol
Exact Mass490.03
IUPAC Namesodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
SMILESCCNc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na+]
InChIInChI=1S/C18H17N3O8S2.Na/c1-2-19-11-3-5-12(6-4-11)20-21-17-15(31(27,28)29)8-10-7-13(30(24,25)26)9-14(22)16(10)18(17)23;/h3-9,19,22-23H,2H2,1H3,(H,24,25,26)(H,27,28,29);/q;+1/b21-20+;
InChIKeyOOUMQCCPBIDKPF-ANVLNOONSA-N
XLogP0.60
TPSA185.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 50.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 3-[(4-acetamidophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421961
sodium 4,5-dihydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135436511
trisodium;4,5-dihydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170919803
CID 137221871
CID 137221871
CID 156592425
CID 156592425
2-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]phenyl]-2-hydroxyacetic acid
CID 171384792
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
CID 137218003
CID 137218003
3-[(4-acetyl-2-sulfophenyl)diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 137175808
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930

Frequently Asked Questions

What is the IUPAC name of sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid (CID 135421847) is sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is CCNc1ccc(/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(O)c3c2O)cc1.[Na+].
What is the InChIKey of sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is OOUMQCCPBIDKPF-ANVLNOONSA-N. The full InChI is InChI=1S/C18H17N3O8S2.Na/c1-2-19-11-3-5-12(6-4-11)20-21-17-15(31(27,28)29)8-10-7-13(30(24,25)26)9-14(22)16(10)18(17)23;/h3-9,19,22-23H,2H2,1H3,(H,24,25,26)(H,27,28,29);/q;+1/b21-20+;.
What are the key properties of sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid?
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 490.47 g/mol, XLogP of 0.60, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135421847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).