sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate

C18H20NNaO7S — CID 102162589

IUPACsodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate
SMILESCOc1cc2c(cc1OS(=O)(=O)[O-])[C@@]13C[C@@H](OC)C=CC1=CC[N+]3([O-])CC2.[Na+]
InChIInChI=1S/C18H21NO7S.Na/c1-24-14-4-3-13-6-8-19(20)7-5-12-9-16(25-2)17(26-27(21,22)23)10-15(12)18(13,19)11-14;/h3-4,6,9-10,14H,5,7-8,11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t14-,18+,19?;/m0./s1
InChIKeyJIMRIOHKUNDKEH-DNLZANTDSA-M
MW417.42 g/mol
LogP-1.48
Rot. Bonds4

About sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate

sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate (PubChem CID 102162589) has the molecular formula C18H20NNaO7S and a molecular weight of 417.42 g/mol. Its IUPAC name is sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate.

Molecular Properties

Compound Namesodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate
PubChem CID102162589
Molecular FormulaC18H20NNaO7S
Molecular Weight417.42 g/mol
Exact Mass417.09
IUPAC Namesodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate
SMILESCOc1cc2c(cc1OS(=O)(=O)[O-])[C@@]13C[C@@H](OC)C=CC1=CC[N+]3([O-])CC2.[Na+]
InChIInChI=1S/C18H21NO7S.Na/c1-24-14-4-3-13-6-8-19(20)7-5-12-9-16(25-2)17(26-27(21,22)23)10-15(12)18(13,19)11-14;/h3-4,6,9-10,14H,5,7-8,11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t14-,18+,19?;/m0./s1
InChIKeyJIMRIOHKUNDKEH-DNLZANTDSA-M
XLogP-1.48
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 5-1.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate with MolForge

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Related Compounds

4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6,13,15-pentaene
CID 5317075
[(2R,13bS)-11,12-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-2-yl] acetate
CID 11393681
(2R,9R,13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 11336443
(2R,9R,13bR)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 162917505
(13bS)-2,11,12-trimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-9-ol
CID 129317090
5,5-ditert-butyl-3-methoxy-7,8-dihydro-6H-naphthalen-2-ol
CID 59818056
1-(4,5-dimethoxy-2-methylsulfonylphenyl)cyclopropane-1-carboxylic acid
CID 117484073
(1S)-6,7-dimethoxy-1,2,2-trimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 44655595
5,6-dimethoxyspiro[1,2-dihydroisoindole-3,1'-cyclopropane]
CID 105457553
(1S,14S,17R)-4,5,17-trimethoxy-11-azatetracyclo[9.7.0.01,14.02,7]octadeca-2,4,6-triene
CID 162991085
1-(2,5-dimethoxy-3,4-dimethylphenyl)-2-methylcyclopropane-1-carboxylic acid
CID 116842907
(6aS)-1,2,10-trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-6-ium-9-ol
CID 40580557

Frequently Asked Questions

What is the IUPAC name of sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate?
The IUPAC name of sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate (CID 102162589) is sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate.
What is the SMILES notation for sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate?
The canonical SMILES for sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate is COc1cc2c(cc1OS(=O)(=O)[O-])[C@@]13C[C@@H](OC)C=CC1=CC[N+]3([O-])CC2.[Na+].
What is the InChIKey of sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate?
The InChIKey is JIMRIOHKUNDKEH-DNLZANTDSA-M. The full InChI is InChI=1S/C18H21NO7S.Na/c1-24-14-4-3-13-6-8-19(20)7-5-12-9-16(25-2)17(26-27(21,22)23)10-15(12)18(13,19)11-14;/h3-4,6,9-10,14H,5,7-8,11H2,1-2H3,(H,21,22,23);/q;+1/p-1/t14-,18+,19?;/m0./s1.
What are the key properties of sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate?
sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate has a molecular weight of 417.42 g/mol, XLogP of -1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R,13bR)-2,11-dimethoxy-7-oxido-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-7-ium-12-yl] sulfate is sourced from PubChem (CID 102162589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).