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

C34H35ClN2O4 — CID 3046132

IUPACbis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIInChI=1S/2C17H17NO2.ClH/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2*2-6,13,19-20H,7-9H2,1H3;1H/t2*13-;/m11./s1
InChIKeyKXFJCUBOPYFXAN-WFEKIRLUSA-N
MW571.12 g/mol
LogP6.12
Rot. Bonds

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

bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride (PubChem CID 3046132) has the molecular formula C34H35ClN2O4 and a molecular weight of 571.12 g/mol. Its IUPAC name is bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride.

Molecular Properties

Compound Namebis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride
PubChem CID3046132
Molecular FormulaC34H35ClN2O4
Molecular Weight571.12 g/mol
Exact Mass570.23
IUPAC Namebis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl
InChIInChI=1S/2C17H17NO2.ClH/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2*2-6,13,19-20H,7-9H2,1H3;1H/t2*13-;/m11./s1
InChIKeyKXFJCUBOPYFXAN-WFEKIRLUSA-N
XLogP6.12
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.12
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride?
The IUPAC name of bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride (CID 3046132) is bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride.
What is the SMILES notation for bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride?
The canonical SMILES for bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride is CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.
What is the InChIKey of bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride?
The InChIKey is KXFJCUBOPYFXAN-WFEKIRLUSA-N. The full InChI is InChI=1S/2C17H17NO2.ClH/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;/h2*2-6,13,19-20H,7-9H2,1H3;1H/t2*13-;/m11./s1.
What are the key properties of bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride?
bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride has a molecular weight of 571.12 g/mol, XLogP of 6.12, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride is sourced from PubChem (CID 3046132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).