methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate

C28H28NO4+ — CID 11421076

IUPACmethyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate
SMILESCOC(=O)C[N+]1=C(C=C(c2ccccc2)c2ccccc2)c2cc(OC)c(OC)cc2CC1
InChIInChI=1S/C28H28NO4/c1-31-26-16-22-14-15-29(19-28(30)33-3)25(24(22)18-27(26)32-2)17-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16-18H,14-15,19H2,1-3H3/q+1
InChIKeyCUILHRNBFNAPIB-UHFFFAOYSA-N
MW442.54 g/mol
LogP4.37
Rot. Bonds7

About methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate

methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate (PubChem CID 11421076) has the molecular formula C28H28NO4+ and a molecular weight of 442.54 g/mol. Its IUPAC name is methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate
PubChem CID11421076
Molecular FormulaC28H28NO4+
Molecular Weight442.54 g/mol
Exact Mass442.20
IUPAC Namemethyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate
SMILESCOC(=O)C[N+]1=C(C=C(c2ccccc2)c2ccccc2)c2cc(OC)c(OC)cc2CC1
InChIInChI=1S/C28H28NO4/c1-31-26-16-22-14-15-29(19-28(30)33-3)25(24(22)18-27(26)32-2)17-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16-18H,14-15,19H2,1-3H3/q+1
InChIKeyCUILHRNBFNAPIB-UHFFFAOYSA-N
XLogP4.37
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate with MolForge

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Related Compounds

methyl 2-(3-ethyl-9,10-dimethoxy-6,7-dihydrobenzo[a]quinolizin-5-ium-2-yl)acetate
CID 172864464
2-[(2-chlorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium chloride
CID 87620641
2-[(2,6-difluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87620488
6,7-dimethoxy-2-[(4-nitrophenyl)methyl]-1-phenyl-3,4-dihydroisoquinolin-2-ium
CID 11812872
2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium
CID 87620515
2-[(2-chloro-6-fluorophenyl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydroisoquinolin-2-ium
CID 87622144
2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-1-propan-2-yl-3,4-dihydroisoquinolin-2-ium chloride
CID 87620514
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
methyl 2-(5,6-dimethoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetate
CID 83985359
methyl (E)-3-phenylpent-3-enoate
CID 10012736
6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 142705082
methyl 2-[(6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]acetate
CID 29132718

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate?
The IUPAC name of methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate (CID 11421076) is methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate.
What is the SMILES notation for methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate?
The canonical SMILES for methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate is COC(=O)C[N+]1=C(C=C(c2ccccc2)c2ccccc2)c2cc(OC)c(OC)cc2CC1.
What is the InChIKey of methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate?
The InChIKey is CUILHRNBFNAPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28NO4/c1-31-26-16-22-14-15-29(19-28(30)33-3)25(24(22)18-27(26)32-2)17-23(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,16-18H,14-15,19H2,1-3H3/q+1.
What are the key properties of methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate?
methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate has a molecular weight of 442.54 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,2-diphenylethenyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-2-ium-2-yl]acetate is sourced from PubChem (CID 11421076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).