(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium

C22H17N2O4+ — CID 88960686

IUPAC(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium
SMILESC=C1c2c(O)ccc(Nc3ccccc3)c2C(=O)c2c(O)ccc([N+](C)=O)c21
InChIInChI=1S/C22H16N2O4/c1-12-18-15(24(2)28)9-11-17(26)21(18)22(27)20-14(8-10-16(25)19(12)20)23-13-6-4-3-5-7-13/h3-11H,1H2,2H3,(H2-,23,25,26,27,28)/p+1
InChIKeyAYSHHILCYSKDMU-UHFFFAOYSA-O
MW373.39 g/mol
LogP4.49
Rot. Bonds3

About (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium

(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium (PubChem CID 88960686) has the molecular formula C22H17N2O4+ and a molecular weight of 373.39 g/mol. Its IUPAC name is (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium.

Molecular Properties

Compound Name(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium
PubChem CID88960686
Molecular FormulaC22H17N2O4+
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC Name(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium
SMILESC=C1c2c(O)ccc(Nc3ccccc3)c2C(=O)c2c(O)ccc([N+](C)=O)c21
InChIInChI=1S/C22H16N2O4/c1-12-18-15(24(2)28)9-11-17(26)21(18)22(27)20-14(8-10-16(25)19(12)20)23-13-6-4-3-5-7-13/h3-11H,1H2,2H3,(H2-,23,25,26,27,28)/p+1
InChIKeyAYSHHILCYSKDMU-UHFFFAOYSA-O
XLogP4.49
TPSA89.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium?
The IUPAC name of (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium (CID 88960686) is (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium.
What is the SMILES notation for (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium?
The canonical SMILES for (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium is C=C1c2c(O)ccc(Nc3ccccc3)c2C(=O)c2c(O)ccc([N+](C)=O)c21.
What is the InChIKey of (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium?
The InChIKey is AYSHHILCYSKDMU-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16N2O4/c1-12-18-15(24(2)28)9-11-17(26)21(18)22(27)20-14(8-10-16(25)19(12)20)23-13-6-4-3-5-7-13/h3-11H,1H2,2H3,(H2-,23,25,26,27,28)/p+1.
What are the key properties of (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium?
(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium has a molecular weight of 373.39 g/mol, XLogP of 4.49, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium is sourced from PubChem (CID 88960686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).