2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde

C22H22NO5+ — CID 101495556

IUPAC2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde
SMILESCOc1cc2c(cc1OC)-c1c(C=O)c3ccc(OC)c(OC)c3c[n+]1CC2
InChIInChI=1S/C22H22NO5/c1-25-18-6-5-14-16(22(18)28-4)11-23-8-7-13-9-19(26-2)20(27-3)10-15(13)21(23)17(14)12-24/h5-6,9-12H,7-8H2,1-4H3/q+1
InChIKeyWFEXRPCMUYQTDM-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.20
Rot. Bonds5

About 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde

2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde (PubChem CID 101495556) has the molecular formula C22H22NO5+ and a molecular weight of 380.42 g/mol. Its IUPAC name is 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde.

Molecular Properties

Compound Name2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde
PubChem CID101495556
Molecular FormulaC22H22NO5+
Molecular Weight380.42 g/mol
Exact Mass380.15
IUPAC Name2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde
SMILESCOc1cc2c(cc1OC)-c1c(C=O)c3ccc(OC)c(OC)c3c[n+]1CC2
InChIInChI=1S/C22H22NO5/c1-25-18-6-5-14-16(22(18)28-4)11-23-8-7-13-9-19(26-2)20(27-3)10-15(13)21(23)17(14)12-24/h5-6,9-12H,7-8H2,1-4H3/q+1
InChIKeyWFEXRPCMUYQTDM-UHFFFAOYSA-N
XLogP3.20
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-yl)acetic acid chloride
CID 10297353
2,3,9,10-tetramethoxy-13-nonyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 71529237
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium;hydrochloride
CID 19353577
bis(2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium);sulfate;pentahydrate
CID 91864429
16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-ol chloride
CID 24827073
methyl 2-(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)acetate
CID 10206519
(2,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-yl) hydrogen sulfate
CID 102128784
(16,17-dimethoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-21-yl)-phenylmethanone
CID 3542629
2-ethoxy-3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 71453339
9-[(4-tert-butylphenyl)methoxy]-13-ethyl-2,3,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium iodide
CID 44572127
13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
CID 44572021
2-[(3,9,10-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-yl)oxy]ethanol
CID 166038519

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde?
The IUPAC name of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde (CID 101495556) is 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde.
What is the SMILES notation for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde?
The canonical SMILES for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde is COc1cc2c(cc1OC)-c1c(C=O)c3ccc(OC)c(OC)c3c[n+]1CC2.
What is the InChIKey of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde?
The InChIKey is WFEXRPCMUYQTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22NO5/c1-25-18-6-5-14-16(22(18)28-4)11-23-8-7-13-9-19(26-2)20(27-3)10-15(13)21(23)17(14)12-24/h5-6,9-12H,7-8H2,1-4H3/q+1.
What are the key properties of 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde?
2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde has a molecular weight of 380.42 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-13-carbaldehyde is sourced from PubChem (CID 101495556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).