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

C20H23Cl2NO2 — CID 3038574

IUPAC6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
SMILESCCC(Cl)CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl
InChIInChI=1S/C20H22ClNO2.ClH/c1-2-14(21)11-22-9-8-12-4-3-5-15-18(12)16(22)10-13-6-7-17(23)20(24)19(13)15;/h3-7,14,16,23-24H,2,8-11H2,1H3;1H
InChIKeyRPDQWEYVXVYQLT-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.66
Rot. Bonds3

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

6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride (PubChem CID 3038574) has the molecular formula C20H23Cl2NO2 and a molecular weight of 380.32 g/mol. Its IUPAC name is 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride.

Molecular Properties

Compound Name6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
PubChem CID3038574
Molecular FormulaC20H23Cl2NO2
Molecular Weight380.32 g/mol
Exact Mass379.11
IUPAC Name6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
SMILESCCC(Cl)CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl
InChIInChI=1S/C20H22ClNO2.ClH/c1-2-14(21)11-22-9-8-12-4-3-5-15-18(12)16(22)10-13-6-7-17(23)20(24)19(13)15;/h3-7,14,16,23-24H,2,8-11H2,1H3;1H
InChIKeyRPDQWEYVXVYQLT-UHFFFAOYSA-N
XLogP4.66
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The IUPAC name of 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride (CID 3038574) is 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride.
What is the SMILES notation for 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The canonical SMILES for 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride is CCC(Cl)CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3.Cl.
What is the InChIKey of 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
The InChIKey is RPDQWEYVXVYQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO2.ClH/c1-2-14(21)11-22-9-8-12-4-3-5-15-18(12)16(22)10-13-6-7-17(23)20(24)19(13)15;/h3-7,14,16,23-24H,2,8-11H2,1H3;1H.
What are the key properties of 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride?
6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride has a molecular weight of 380.32 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride is sourced from PubChem (CID 3038574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).