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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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).