4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid

C12H13NO7S2 — CID 23320334

IUPAC4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESCCNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C12H13NO7S2/c1-2-13-10-5-8(21(15,16)17)3-7-4-9(22(18,19)20)6-11(14)12(7)10/h3-6,13-14H,2H2,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyTXNPVSSOCHOJMY-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.47
Rot. Bonds4

About 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid

4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 23320334) has the molecular formula C12H13NO7S2 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID23320334
Molecular FormulaC12H13NO7S2
Molecular Weight347.37 g/mol
Exact Mass347.01
IUPAC Name4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESCCNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChIInChI=1S/C12H13NO7S2/c1-2-13-10-5-8(21(15,16)17)3-7-4-9(22(18,19)20)6-11(14)12(7)10/h3-6,13-14H,2H2,1H3,(H,15,16,17)(H,18,19,20)
InChIKeyTXNPVSSOCHOJMY-UHFFFAOYSA-N
XLogP1.47
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Chromotropic acid sodium salt
CID 88518702
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
sodium 3-[[4-(ethylamino)phenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421847
4-hydroxy-5-(methanesulfonamido)naphthalene-2-sulfonic acid
CID 71330282
4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid
CID 163568574
4-hydroxy-5-(4-nitroanilino)naphthalene-2,7-disulfonic acid
CID 23465233
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
7-amino-4-hydroxy-5-(2-sulfopropan-2-yl)naphthalene-2-sulfonic acid
CID 56973887
sodium 8-hydroxy-3,6-bis(methylsulfamoyl)naphthalene-1-sulfonic acid
CID 126465860

Frequently Asked Questions

What is the IUPAC name of 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid (CID 23320334) is 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid is CCNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.
What is the InChIKey of 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is TXNPVSSOCHOJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO7S2/c1-2-13-10-5-8(21(15,16)17)3-7-4-9(22(18,19)20)6-11(14)12(7)10/h3-6,13-14H,2H2,1H3,(H,15,16,17)(H,18,19,20).
What are the key properties of 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid?
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 347.37 g/mol, XLogP of 1.47, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 23320334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).