13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

C30H29F3NO4+ — CID 44572021

IUPAC13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCCc1c2[n+](cc3c(OCc4ccccc4C(F)(F)F)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C30H29F3NO4/c1-5-20-21-10-11-25(35-2)29(38-17-19-8-6-7-9-24(19)30(31,32)33)23(21)16-34-13-12-18-14-26(36-3)27(37-4)15-22(18)28(20)34/h6-11,14-16H,5,12-13,17H2,1-4H3/q+1
InChIKeyYDDHNMIORJRHNK-UHFFFAOYSA-N
MW524.56 g/mol
LogP6.54
Rot. Bonds7

About 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium

13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (PubChem CID 44572021) has the molecular formula C30H29F3NO4+ and a molecular weight of 524.56 g/mol. Its IUPAC name is 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.

Molecular Properties

Compound Name13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
PubChem CID44572021
Molecular FormulaC30H29F3NO4+
Molecular Weight524.56 g/mol
Exact Mass524.20
IUPAC Name13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
SMILESCCc1c2[n+](cc3c(OCc4ccccc4C(F)(F)F)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2
InChIInChI=1S/C30H29F3NO4/c1-5-20-21-10-11-25(35-2)29(38-17-19-8-6-7-9-24(19)30(31,32)33)23(21)16-34-13-12-18-14-26(36-3)27(37-4)15-22(18)28(20)34/h6-11,14-16H,5,12-13,17H2,1-4H3/q+1
InChIKeyYDDHNMIORJRHNK-UHFFFAOYSA-N
XLogP6.54
TPSA40.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.56
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The IUPAC name of 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium (CID 44572021) is 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium.
What is the SMILES notation for 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The canonical SMILES for 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is CCc1c2[n+](cc3c(OCc4ccccc4C(F)(F)F)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.
What is the InChIKey of 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
The InChIKey is YDDHNMIORJRHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3NO4/c1-5-20-21-10-11-25(35-2)29(38-17-19-8-6-7-9-24(19)30(31,32)33)23(21)16-34-13-12-18-14-26(36-3)27(37-4)15-22(18)28(20)34/h6-11,14-16H,5,12-13,17H2,1-4H3/q+1.
What are the key properties of 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium?
13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium has a molecular weight of 524.56 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethyl-2,3,10-trimethoxy-9-[[2-(trifluoromethyl)phenyl]methoxy]-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium is sourced from PubChem (CID 44572021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).