4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline

C21H26N2O7S2 — CID 88815283

IUPAC4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1cccc(C)c1.Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C11H17N.C10H9NO7S2/c1-4-12(5-2)11-8-6-7-10(3)9-11;11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h6-9H,4-5H2,1-3H3;1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyJQGPYDJCRUPWTK-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.46
Rot. Bonds5

About 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline

4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline (PubChem CID 88815283) has the molecular formula C21H26N2O7S2 and a molecular weight of 482.58 g/mol. Its IUPAC name is 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
PubChem CID88815283
Molecular FormulaC21H26N2O7S2
Molecular Weight482.58 g/mol
Exact Mass482.12
IUPAC Name4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1cccc(C)c1.Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C11H17N.C10H9NO7S2/c1-4-12(5-2)11-8-6-7-10(3)9-11;11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h6-9H,4-5H2,1-3H3;1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
InChIKeyJQGPYDJCRUPWTK-UHFFFAOYSA-N
XLogP3.46
TPSA158.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N-methoxy-3-methylaniline
CID 88802837
3-aminobenzenesulfonic acid;N-benzyl-N-ethyl-3-methylaniline
CID 88811425
4-amino-5-hydroxy-7-(sulfomethyl)naphthalene-2-sulfonic acid
CID 163932111
5-amino-4-hydroxy-7-sulfanylnaphthalene-2-sulfonic acid
CID 143211913
4-[2-(N-ethyl-3-methylanilino)ethoxy]benzenesulfonic acid
CID 21391324
4-[2-(N-ethyl-3-methylanilino)ethoxy]-3-methylbenzenesulfonic acid
CID 21435855
2-chloro-4-ethoxyaniline;3-[(N-ethyl-3-methylanilino)methyl]benzenesulfonic acid
CID 88812266
3-[2-[(N-ethyl-3-methylanilino)methyl]-5-sulfophenyl]propanoic acid
CID 162715247
Chromotropic acid sodium salt
CID 88518702
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
3-[2-[(N-ethyl-3-methylanilino)methyl]-3-methyl-5-sulfophenyl]propanoic acid
CID 162715244
5-[(2-amino-4-methylbenzoyl)amino]-4-hydroxynaphthalene-2-sulfonic acid
CID 57187345

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline?
The IUPAC name of 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline (CID 88815283) is 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline is CCN(CC)c1cccc(C)c1.Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline?
The InChIKey is JQGPYDJCRUPWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N.C10H9NO7S2/c1-4-12(5-2)11-8-6-7-10(3)9-11;11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h6-9H,4-5H2,1-3H3;1-4,12H,11H2,(H,13,14,15)(H,16,17,18).
What are the key properties of 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline?
4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline has a molecular weight of 482.58 g/mol, XLogP of 3.46, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hydroxynaphthalene-2,7-disulfonic acid;N,N-diethyl-3-methylaniline is sourced from PubChem (CID 88815283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).