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

C68H78Cl4N4O11 — CID 20843067

IUPACtetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.Cl.Cl.O.O.O
InChIInChI=1S/4C17H17NO2.4ClH.3H2O/c4*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;;;;;/h4*2-6,13,19-20H,7-9H2,1H3;4*1H;3*1H2/t4*13-;;;;;;;/m1111......./s1
InChIKeyWNVQICPJTJFWEA-RXEPJWKYSA-N
MW1269.20 g/mol
LogP10.61
Rot. Bonds

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

tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride (PubChem CID 20843067) has the molecular formula C68H78Cl4N4O11 and a molecular weight of 1269.20 g/mol. Its IUPAC name is tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride.

Molecular Properties

Compound Nametetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride
PubChem CID20843067
Molecular FormulaC68H78Cl4N4O11
Molecular Weight1269.20 g/mol
Exact Mass1266.44
IUPAC Nametetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.Cl.Cl.O.O.O
InChIInChI=1S/4C17H17NO2.4ClH.3H2O/c4*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;;;;;/h4*2-6,13,19-20H,7-9H2,1H3;4*1H;3*1H2/t4*13-;;;;;;;/m1111......./s1
InChIKeyWNVQICPJTJFWEA-RXEPJWKYSA-N
XLogP10.61
TPSA269.30 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001269.20
LogP ≤ 510.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

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 tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride?
The IUPAC name of tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride (CID 20843067) is tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride.
What is the SMILES notation for tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride?
The canonical SMILES for tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride is CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.Cl.Cl.Cl.Cl.O.O.O.
What is the InChIKey of tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride?
The InChIKey is WNVQICPJTJFWEA-RXEPJWKYSA-N. The full InChI is InChI=1S/4C17H17NO2.4ClH.3H2O/c4*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;;;;;/h4*2-6,13,19-20H,7-9H2,1H3;4*1H;3*1H2/t4*13-;;;;;;;/m1111......./s1.
What are the key properties of tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride?
tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride has a molecular weight of 1269.20 g/mol, XLogP of 10.61, 0 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride is sourced from PubChem (CID 20843067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).