(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide

C16H24BrNO2 — CID 54581767

IUPAC(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide
SMILESBr.CCCN1CCC[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIInChI=1S/C16H23NO2.BrH/c1-2-7-17-8-3-4-12-13-10-16(19)15(18)9-11(13)5-6-14(12)17;/h9-10,12,14,18-19H,2-8H2,1H3;1H/t12-,14-;/m1./s1
InChIKeySBGHTSQOORYPKU-QMDUSEKHSA-N
MW342.28 g/mol
LogP3.58
Rot. Bonds2

About (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide

(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide (PubChem CID 54581767) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide.

Molecular Properties

Compound Name(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide
PubChem CID54581767
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide
SMILESBr.CCCN1CCC[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIInChI=1S/C16H23NO2.BrH/c1-2-7-17-8-3-4-12-13-10-16(19)15(18)9-11(13)5-6-14(12)17;/h9-10,12,14,18-19H,2-8H2,1H3;1H/t12-,14-;/m1./s1
InChIKeySBGHTSQOORYPKU-QMDUSEKHSA-N
XLogP3.58
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.58
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,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide?
The IUPAC name of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide (CID 54581767) is (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide.
What is the SMILES notation for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide?
The canonical SMILES for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide is Br.CCCN1CCC[C@@H]2c3cc(O)c(O)cc3CC[C@H]21.
What is the InChIKey of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide?
The InChIKey is SBGHTSQOORYPKU-QMDUSEKHSA-N. The full InChI is InChI=1S/C16H23NO2.BrH/c1-2-7-17-8-3-4-12-13-10-16(19)15(18)9-11(13)5-6-14(12)17;/h9-10,12,14,18-19H,2-8H2,1H3;1H/t12-,14-;/m1./s1.
What are the key properties of (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide?
(4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide has a molecular weight of 342.28 g/mol, XLogP of 3.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4-propyl-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinoline-8,9-diol;hydrobromide is sourced from PubChem (CID 54581767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).