2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide

C25H20N2O12S — CID 160726429

IUPAC2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide
SMILESCOc1cc(O)ccc1O.O=C1C=C(O)C(=O)C=C1O.O=S(=O)=O.Oc1cc2nc3ccccc3nc2cc1O
InChIInChI=1S/C12H8N2O2.C7H8O3.C6H4O4.O3S/c15-11-5-9-10(6-12(11)16)14-8-4-2-1-3-7(8)13-9;1-10-7-4-5(8)2-3-6(7)9;7-3-1-4(8)6(10)2-5(3)9;1-4(2)3/h1-6,15-16H;2-4,8-9H,1H3;1-2,7,10H;
InChIKeyRTTUPNNBQKHKCU-UHFFFAOYSA-N
MW572.50 g/mol
LogP2.32
Rot. Bonds1

About 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide

2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide (PubChem CID 160726429) has the molecular formula C25H20N2O12S and a molecular weight of 572.50 g/mol. Its IUPAC name is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide.

Molecular Properties

Compound Name2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide
PubChem CID160726429
Molecular FormulaC25H20N2O12S
Molecular Weight572.50 g/mol
Exact Mass572.07
IUPAC Name2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide
SMILESCOc1cc(O)ccc1O.O=C1C=C(O)C(=O)C=C1O.O=S(=O)=O.Oc1cc2nc3ccccc3nc2cc1O
InChIInChI=1S/C12H8N2O2.C7H8O3.C6H4O4.O3S/c15-11-5-9-10(6-12(11)16)14-8-4-2-1-3-7(8)13-9;1-10-7-4-5(8)2-3-6(7)9;7-3-1-4(8)6(10)2-5(3)9;1-4(2)3/h1-6,15-16H;2-4,8-9H,1H3;1-2,7,10H;
InChIKeyRTTUPNNBQKHKCU-UHFFFAOYSA-N
XLogP2.32
TPSA241.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500572.50
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide?
The IUPAC name of 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide (CID 160726429) is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide.
What is the SMILES notation for 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide?
The canonical SMILES for 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide is COc1cc(O)ccc1O.O=C1C=C(O)C(=O)C=C1O.O=S(=O)=O.Oc1cc2nc3ccccc3nc2cc1O.
What is the InChIKey of 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide?
The InChIKey is RTTUPNNBQKHKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2.C7H8O3.C6H4O4.O3S/c15-11-5-9-10(6-12(11)16)14-8-4-2-1-3-7(8)13-9;1-10-7-4-5(8)2-3-6(7)9;7-3-1-4(8)6(10)2-5(3)9;1-4(2)3/h1-6,15-16H;2-4,8-9H,1H3;1-2,7,10H;.
What are the key properties of 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide?
2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide has a molecular weight of 572.50 g/mol, XLogP of 2.32, 1 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;2-methoxybenzene-1,4-diol;phenazine-2,3-diol;sulfur trioxide is sourced from PubChem (CID 160726429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).