2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

C25H32NO4+ — CID 163175086

IUPAC2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCCOc1cc2c(cc1OCC)C1C=c3ccc(OCC)c(OCC)c3=C[NH+]1CC2
InChIInChI=1S/C25H31NO4/c1-5-27-22-10-9-17-13-21-19-15-24(29-7-3)23(28-6-2)14-18(19)11-12-26(21)16-20(17)25(22)30-8-4/h9-10,13-16,21H,5-8,11-12H2,1-4H3/p+1
InChIKeyWXZPVIWOCNZQRF-UHFFFAOYSA-O
MW410.53 g/mol
LogP2.00
Rot. Bonds8

About 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium

2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 163175086) has the molecular formula C25H32NO4+ and a molecular weight of 410.53 g/mol. Its IUPAC name is 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID163175086
Molecular FormulaC25H32NO4+
Molecular Weight410.53 g/mol
Exact Mass410.23
IUPAC Name2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCCOc1cc2c(cc1OCC)C1C=c3ccc(OCC)c(OCC)c3=C[NH+]1CC2
InChIInChI=1S/C25H31NO4/c1-5-27-22-10-9-17-13-21-19-15-24(29-7-3)23(28-6-2)14-18(19)11-12-26(21)16-20(17)25(22)30-8-4/h9-10,13-16,21H,5-8,11-12H2,1-4H3/p+1
InChIKeyWXZPVIWOCNZQRF-UHFFFAOYSA-O
XLogP2.00
TPSA41.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium with MolForge

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Related Compounds

16,17-dimethoxy-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-2,4(8),9,11,14,16,18-heptaene
CID 163174469
2,9,10-triethoxy-6,13a-dihydro-5H-isoquinolino[2,1-b]isoquinolin-3-ol
CID 163156476
3,10-dimethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium-2,11-diol
CID 163118795
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
(1S)-6,7-diethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 7157327
(1S)-7-ethoxy-6-methoxy-2-methyl-1-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 7055296
1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3013964
5,6,12,13,19,20-hexaethoxytetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 4918984
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
6,7-diethoxy-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 55109039
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 163175086) is 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is CCOc1cc2c(cc1OCC)C1C=c3ccc(OCC)c(OCC)c3=C[NH+]1CC2.
What is the InChIKey of 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is WXZPVIWOCNZQRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H31NO4/c1-5-27-22-10-9-17-13-21-19-15-24(29-7-3)23(28-6-2)14-18(19)11-12-26(21)16-20(17)25(22)30-8-4/h9-10,13-16,21H,5-8,11-12H2,1-4H3/p+1.
What are the key properties of 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium?
2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 410.53 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetraethoxy-5,6,7,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 163175086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).