sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride

C16H15N2NaO5S — CID 174871470

IUPACsodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
SMILESCCNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.[H-].[Na+]
InChIInChI=1S/C16H14N2O5S.Na.H/c1-2-18-10-7-11(24(21,22)23)14(17)13-12(10)15(19)8-5-3-4-6-9(8)16(13)20;;/h3-7,18H,2,17H2,1H3,(H,21,22,23);;/q;+1;-1
InChIKeyVORZTFGPESHXQO-UHFFFAOYSA-N
MW370.36 g/mol
LogP-1.16
Rot. Bonds3

About sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride

sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride (PubChem CID 174871470) has the molecular formula C16H15N2NaO5S and a molecular weight of 370.36 g/mol. Its IUPAC name is sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
PubChem CID174871470
Molecular FormulaC16H15N2NaO5S
Molecular Weight370.36 g/mol
Exact Mass370.06
IUPAC Namesodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride
SMILESCCNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.[H-].[Na+]
InChIInChI=1S/C16H14N2O5S.Na.H/c1-2-18-10-7-11(24(21,22)23)14(17)13-12(10)15(19)8-5-3-4-6-9(8)16(13)20;;/h3-7,18H,2,17H2,1H3,(H,21,22,23);;/q;+1;-1
InChIKeyVORZTFGPESHXQO-UHFFFAOYSA-N
XLogP-1.16
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

Acid Blue 25
CID 23675622
Reactive Blue 19
CID 17409
Acid Blue 62
CID 23678881
Acid Green 25
CID 20431
Acid Blue 129
CID 23675739
Acid Blue 40
CID 23672996
1-Amino-9,10-dihydro-9,10-dioxo-4-(phenylamino)-2-anthracenesulfonic acid
CID 22916
Psb-0739
CID 44583582
2-Anthracenesulfonic acid, 1-amino-4-((4-((2-bromo-1-oxo-2-propen-1-yl)amino)-2-sulfophenyl)amino)-9,10-dihydro-9,10-dioxo-, sodium salt (1:2)
CID 166108
1,4-Diamino-9,10-dihydro-9,10-dioxoanthracene-2-sulphonic acid
CID 77725
Disodium 1-amino-4-((3-amino-4-sulfophenyl)amino)-9,10-dihydro-9
CID 165525
2-Anthracenesulfonic acid, 4-((4-(acetylamino)phenyl)amino)-1-amino-9,10-dihydro-9,10-dioxo-
CID 22936

Frequently Asked Questions

What is the IUPAC name of sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride?
The IUPAC name of sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride (CID 174871470) is sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride.
What is the SMILES notation for sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride?
The canonical SMILES for sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride is CCNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.[H-].[Na+].
What is the InChIKey of sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride?
The InChIKey is VORZTFGPESHXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5S.Na.H/c1-2-18-10-7-11(24(21,22)23)14(17)13-12(10)15(19)8-5-3-4-6-9(8)16(13)20;;/h3-7,18H,2,17H2,1H3,(H,21,22,23);;/q;+1;-1.
What are the key properties of sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride?
sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride has a molecular weight of 370.36 g/mol, XLogP of -1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid;hydride is sourced from PubChem (CID 174871470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).