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

C17H18NNaO2 — CID 174625151

IUPACsodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.[H-].[Na+]
InChIInChI=1S/C17H17NO2.Na.H/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;/h2-6,13,19-20H,7-9H2,1H3;;/q;+1;-1/t13-;;/m1../s1
InChIKeyHIWZPSAGMHOIEX-FFXKMJQXSA-N
MW291.33 g/mol
LogP-0.03
Rot. Bonds

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

sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride (PubChem CID 174625151) has the molecular formula C17H18NNaO2 and a molecular weight of 291.33 g/mol. Its IUPAC name is sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride.

Molecular Properties

Compound Namesodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride
PubChem CID174625151
Molecular FormulaC17H18NNaO2
Molecular Weight291.33 g/mol
Exact Mass291.12
IUPAC Namesodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride
SMILESCN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.[H-].[Na+]
InChIInChI=1S/C17H17NO2.Na.H/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;/h2-6,13,19-20H,7-9H2,1H3;;/q;+1;-1/t13-;;/m1../s1
InChIKeyHIWZPSAGMHOIEX-FFXKMJQXSA-N
XLogP-0.03
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 5-0.03
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'}

Analyze sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride with MolForge

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Related Compounds

bis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);hydrochloride
CID 3046132
tetrakis((6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol);trihydrate;tetrahydrochloride
CID 20843067
(6aS)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrate;hydrochloride
CID 6604693
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;methyl acetate
CID 121437272
(6aS)-6-(trideuterio(113C)methyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
CID 163321983
6-(2-chloroethyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol
CID 13059526
(6aS)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
CID 14761087
6-(2-chlorobutyl)-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydrochloride
CID 3038574
(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;2-methyl-4-(4-methylpiperazin-1-yl)-10H-thieno[2,3-b][1,5]benzodiazepine
CID 137304299
(9R,11R)-10,11-dimethyl-10-azatetracyclo[7.6.1.02,7.012,16]hexadeca-1(16),2(7),3,5,12,14-hexaene-3,4-diol
CID 13393907
(6aR)-10-methyl-6-propyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 10613676
(6aR)-10-ethyl-11-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
CID 10637496

Frequently Asked Questions

What is the IUPAC name of sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride?
The IUPAC name of sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride (CID 174625151) is sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride.
What is the SMILES notation for sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride?
The canonical SMILES for sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride is CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3.[H-].[Na+].
What is the InChIKey of sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride?
The InChIKey is HIWZPSAGMHOIEX-FFXKMJQXSA-N. The full InChI is InChI=1S/C17H17NO2.Na.H/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;/h2-6,13,19-20H,7-9H2,1H3;;/q;+1;-1/t13-;;/m1../s1.
What are the key properties of sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride?
sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride has a molecular weight of 291.33 g/mol, XLogP of -0.03, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol;hydride is sourced from PubChem (CID 174625151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).