bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate

C42H54N2O17S — CID 91864429

IUPACbis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.O.O.O.O.O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C21H22NO4.H2O4S.5H2O/c2*1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;1-5(2,3)4;;;;;/h2*5-6,9-12H,7-8H2,1-4H3;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2
InChIKeyQNKFXMOCNLNQFQ-UHFFFAOYSA-L
MW890.96 g/mol
LogP1.31
Rot. Bonds8

About bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate

bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate (PubChem CID 91864429) has the molecular formula C42H54N2O17S and a molecular weight of 890.96 g/mol. Its IUPAC name is bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate.

Molecular Properties

Compound Namebis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate
PubChem CID91864429
Molecular FormulaC42H54N2O17S
Molecular Weight890.96 g/mol
Exact Mass890.31
IUPAC Namebis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate
SMILESCOc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.O.O.O.O.O.O=S(=O)([O-])[O-]
InChIInChI=1S/2C21H22NO4.H2O4S.5H2O/c2*1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;1-5(2,3)4;;;;;/h2*5-6,9-12H,7-8H2,1-4H3;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2
InChIKeyQNKFXMOCNLNQFQ-UHFFFAOYSA-L
XLogP1.31
TPSA319.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.96
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate?
The IUPAC name of bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate (CID 91864429) is bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate.
What is the SMILES notation for bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate?
The canonical SMILES for bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate is COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2.O.O.O.O.O.O=S(=O)([O-])[O-].
What is the InChIKey of bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate?
The InChIKey is QNKFXMOCNLNQFQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H22NO4.H2O4S.5H2O/c2*1-23-18-6-5-13-9-17-15-11-20(25-3)19(24-2)10-14(15)7-8-22(17)12-16(13)21(18)26-4;1-5(2,3)4;;;;;/h2*5-6,9-12H,7-8H2,1-4H3;(H2,1,2,3,4);5*1H2/q2*+1;;;;;;/p-2.
What are the key properties of bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate?
bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate has a molecular weight of 890.96 g/mol, XLogP of 1.31, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate is sourced from PubChem (CID 91864429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).