(9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol

C16H18N2O4 — CID 165362959

IUPAC(9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol
SMILESCNc1ccc(NC)c2c1[C@H](O)c1c(O)ccc(O)c1[C@@H]2O
InChIInChI=1S/C16H18N2O4/c1-17-7-3-4-8(18-2)12-11(7)15(21)13-9(19)5-6-10(20)14(13)16(12)22/h3-6,15-22H,1-2H3/t15-,16+
InChIKeyHEQYJQJVALTWNR-IYBDPMFKSA-N
MW302.33 g/mol
LogP1.66
Rot. Bonds2

About (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol

(9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol (PubChem CID 165362959) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol.

Molecular Properties

Compound Name(9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol
PubChem CID165362959
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name(9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol
SMILESCNc1ccc(NC)c2c1[C@H](O)c1c(O)ccc(O)c1[C@@H]2O
InChIInChI=1S/C16H18N2O4/c1-17-7-3-4-8(18-2)12-11(7)15(21)13-9(19)5-6-10(20)14(13)16(12)22/h3-6,15-22H,1-2H3/t15-,16+
InChIKeyHEQYJQJVALTWNR-IYBDPMFKSA-N
XLogP1.66
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.33
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol?
The IUPAC name of (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol (CID 165362959) is (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol.
What is the SMILES notation for (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol?
The canonical SMILES for (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol is CNc1ccc(NC)c2c1[C@H](O)c1c(O)ccc(O)c1[C@@H]2O.
What is the InChIKey of (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol?
The InChIKey is HEQYJQJVALTWNR-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-17-7-3-4-8(18-2)12-11(7)15(21)13-9(19)5-6-10(20)14(13)16(12)22/h3-6,15-22H,1-2H3/t15-,16+.
What are the key properties of (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol?
(9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol has a molecular weight of 302.33 g/mol, XLogP of 1.66, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,10R)-5,8-bis(methylamino)-9,10-dihydroanthracene-1,4,9,10-tetrol is sourced from PubChem (CID 165362959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).