1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione

C20H20NO6+ — CID 7077860

IUPAC1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(O)c(C[NH+]3CCOCC3)c(O)c1C2=O
InChIInChI=1S/C20H19NO6/c1-10-6-11-16(15(23)7-10)20(26)17-12(18(11)24)8-14(22)13(19(17)25)9-21-2-4-27-5-3-21/h6-8,22-23,25H,2-5,9H2,1H3/p+1
InChIKeyQVBDDUUMJXGCIF-UHFFFAOYSA-O
MW370.38 g/mol
LogP0.30
Rot. Bonds2

About 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione

1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione (PubChem CID 7077860) has the molecular formula C20H20NO6+ and a molecular weight of 370.38 g/mol. Its IUPAC name is 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione
PubChem CID7077860
Molecular FormulaC20H20NO6+
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione
SMILESCc1cc(O)c2c(c1)C(=O)c1cc(O)c(C[NH+]3CCOCC3)c(O)c1C2=O
InChIInChI=1S/C20H19NO6/c1-10-6-11-16(15(23)7-10)20(26)17-12(18(11)24)8-14(22)13(19(17)25)9-21-2-4-27-5-3-21/h6-8,22-23,25H,2-5,9H2,1H3/p+1
InChIKeyQVBDDUUMJXGCIF-UHFFFAOYSA-O
XLogP0.30
TPSA108.50 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione?
The IUPAC name of 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione (CID 7077860) is 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione.
What is the SMILES notation for 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione?
The canonical SMILES for 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione is Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(C[NH+]3CCOCC3)c(O)c1C2=O.
What is the InChIKey of 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione?
The InChIKey is QVBDDUUMJXGCIF-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H19NO6/c1-10-6-11-16(15(23)7-10)20(26)17-12(18(11)24)8-14(22)13(19(17)25)9-21-2-4-27-5-3-21/h6-8,22-23,25H,2-5,9H2,1H3/p+1.
What are the key properties of 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione?
1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione has a molecular weight of 370.38 g/mol, XLogP of 0.30, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,8-trihydroxy-6-methyl-2-(morpholin-4-ium-4-ylmethyl)anthracene-9,10-dione is sourced from PubChem (CID 7077860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).