(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide

C14H20BrNO2 — CID 66588710

IUPAC(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
SMILESBr.CN1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21
InChIInChI=1S/C14H19NO2.BrH/c1-15-6-2-3-10-7-11-9(8-12(10)15)4-5-13(16)14(11)17;/h4-5,10,12,16-17H,2-3,6-8H2,1H3;1H/t10-,12-;/m1./s1
InChIKeyIEEKYAGIAVWHLL-MHDYBILJSA-N
MW314.22 g/mol
LogP2.48
Rot. Bonds

About (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide

(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide (PubChem CID 66588710) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide.

Molecular Properties

Compound Name(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
PubChem CID66588710
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
SMILESBr.CN1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21
InChIInChI=1S/C14H19NO2.BrH/c1-15-6-2-3-10-7-11-9(8-12(10)15)4-5-13(16)14(11)17;/h4-5,10,12,16-17H,2-3,6-8H2,1H3;1H/t10-,12-;/m1./s1
InChIKeyIEEKYAGIAVWHLL-MHDYBILJSA-N
XLogP2.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide?
The IUPAC name of (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide (CID 66588710) is (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide.
What is the SMILES notation for (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide?
The canonical SMILES for (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide is Br.CN1CCC[C@@H]2Cc3c(ccc(O)c3O)C[C@H]21.
What is the InChIKey of (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide?
The InChIKey is IEEKYAGIAVWHLL-MHDYBILJSA-N. The full InChI is InChI=1S/C14H19NO2.BrH/c1-15-6-2-3-10-7-11-9(8-12(10)15)4-5-13(16)14(11)17;/h4-5,10,12,16-17H,2-3,6-8H2,1H3;1H/t10-,12-;/m1./s1.
What are the key properties of (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide?
(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide has a molecular weight of 314.22 g/mol, XLogP of 2.48, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide is sourced from PubChem (CID 66588710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).