5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid

C20H23N5O3S — CID 155675922

IUPAC5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)c3cccc(NCCN)c23)cc1
InChIInChI=1S/C20H23N5O3S/c1-25(2)15-8-6-14(7-9-15)23-24-18-10-11-19(29(26,27)28)16-4-3-5-17(20(16)18)22-13-12-21/h3-11,22H,12-13,21H2,1-2H3,(H,26,27,28)/b24-23+
InChIKeyJUUNIONVTOWNTR-WCWDXBQESA-N
MW413.50 g/mol
LogP3.94
Rot. Bonds7

About 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid

5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid (PubChem CID 155675922) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid
PubChem CID155675922
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC Name5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid
SMILESCN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)c3cccc(NCCN)c23)cc1
InChIInChI=1S/C20H23N5O3S/c1-25(2)15-8-6-14(7-9-15)23-24-18-10-11-19(29(26,27)28)16-4-3-5-17(20(16)18)22-13-12-21/h3-11,22H,12-13,21H2,1-2H3,(H,26,27,28)/b24-23+
InChIKeyJUUNIONVTOWNTR-WCWDXBQESA-N
XLogP3.94
TPSA120.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The IUPAC name of 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid (CID 155675922) is 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid.
What is the SMILES notation for 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The canonical SMILES for 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid is CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)c3cccc(NCCN)c23)cc1.
What is the InChIKey of 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid?
The InChIKey is JUUNIONVTOWNTR-WCWDXBQESA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-25(2)15-8-6-14(7-9-15)23-24-18-10-11-19(29(26,27)28)16-4-3-5-17(20(16)18)22-13-12-21/h3-11,22H,12-13,21H2,1-2H3,(H,26,27,28)/b24-23+.
What are the key properties of 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid?
5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid has a molecular weight of 413.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethylamino)-4-[[4-(dimethylamino)phenyl]diazenyl]naphthalene-1-sulfonic acid is sourced from PubChem (CID 155675922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).