[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate

C20H15N3O6S — CID 70131336

IUPAC[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
SMILESNc1cccc(Nc2cc(OS(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C20H15N3O6S/c21-10-4-3-5-11(8-10)23-14-9-15(29-30(26,27)28)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,21-22H2,(H,26,27,28)
InChIKeyZVTHZXJRJICSBL-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.55
Rot. Bonds4

About [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate

[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate (PubChem CID 70131336) has the molecular formula C20H15N3O6S and a molecular weight of 425.42 g/mol. Its IUPAC name is [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
PubChem CID70131336
Molecular FormulaC20H15N3O6S
Molecular Weight425.42 g/mol
Exact Mass425.07
IUPAC Name[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
SMILESNc1cccc(Nc2cc(OS(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C20H15N3O6S/c21-10-4-3-5-11(8-10)23-14-9-15(29-30(26,27)28)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,21-22H2,(H,26,27,28)
InChIKeyZVTHZXJRJICSBL-UHFFFAOYSA-N
XLogP2.55
TPSA161.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate?
The IUPAC name of [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate (CID 70131336) is [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate.
What is the SMILES notation for [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate?
The canonical SMILES for [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate is Nc1cccc(Nc2cc(OS(=O)(=O)O)c(N)c3c2C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate?
The InChIKey is ZVTHZXJRJICSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O6S/c21-10-4-3-5-11(8-10)23-14-9-15(29-30(26,27)28)18(22)17-16(14)19(24)12-6-1-2-7-13(12)20(17)25/h1-9,23H,21-22H2,(H,26,27,28).
What are the key properties of [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate?
[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate has a molecular weight of 425.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate is sourced from PubChem (CID 70131336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).