(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride

C19H20ClNO2 — CID 14761087

IUPAC(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
SMILESC=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIInChI=1S/C19H19NO2.ClH/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14;/h2-7,15,21-22H,1,8-11H2;1H/t15-;/m0./s1
InChIKeyOFWBGLXPUPFNJY-RSAXXLAASA-N
MW329.83 g/mol
LogP3.83
Rot. Bonds2

About (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride

(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride (PubChem CID 14761087) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride.

Molecular Properties

Compound Name(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
PubChem CID14761087
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
SMILESC=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIInChI=1S/C19H19NO2.ClH/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14;/h2-7,15,21-22H,1,8-11H2;1H/t15-;/m0./s1
InChIKeyOFWBGLXPUPFNJY-RSAXXLAASA-N
XLogP3.83
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.83
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The IUPAC name of (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride (CID 14761087) is (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride.
What is the SMILES notation for (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The canonical SMILES for (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride is C=CCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3.Cl.
What is the InChIKey of (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The InChIKey is OFWBGLXPUPFNJY-RSAXXLAASA-N. The full InChI is InChI=1S/C19H19NO2.ClH/c1-2-9-20-10-8-12-4-3-5-14-17(12)15(20)11-13-6-7-16(21)19(22)18(13)14;/h2-7,15,21-22H,1,8-11H2;1H/t15-;/m0./s1.
What are the key properties of (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride has a molecular weight of 329.83 g/mol, XLogP of 3.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride is sourced from PubChem (CID 14761087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).