6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride

C31H44ClNO2 — CID 142705081

IUPAC6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCCCCCCCCCCCC1=[N+](CC=Cc2ccccc2)CCc2cc(OC)c(OC)cc21.[Cl-]
InChIInChI=1S/C31H44NO2.ClH/c1-4-5-6-7-8-9-10-11-15-20-29-28-25-31(34-3)30(33-2)24-27(28)21-23-32(29)22-16-19-26-17-13-12-14-18-26;/h12-14,16-19,24-25H,4-11,15,20-23H2,1-3H3;1H/q+1;/p-1
InChIKeyBOKPYAUNOSVCLU-UHFFFAOYSA-M
MW498.15 g/mol
LogP4.70
Rot. Bonds15

About 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride

6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 142705081) has the molecular formula C31H44ClNO2 and a molecular weight of 498.15 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID142705081
Molecular FormulaC31H44ClNO2
Molecular Weight498.15 g/mol
Exact Mass497.31
IUPAC Name6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCCCCCCCCCCCC1=[N+](CC=Cc2ccccc2)CCc2cc(OC)c(OC)cc21.[Cl-]
InChIInChI=1S/C31H44NO2.ClH/c1-4-5-6-7-8-9-10-11-15-20-29-28-25-31(34-3)30(33-2)24-27(28)21-23-32(29)22-16-19-26-17-13-12-14-18-26;/h12-14,16-19,24-25H,4-11,15,20-23H2,1-3H3;1H/q+1;/p-1
InChIKeyBOKPYAUNOSVCLU-UHFFFAOYSA-M
XLogP4.70
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.15
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride (CID 142705081) is 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride is CCCCCCCCCCCC1=[N+](CC=Cc2ccccc2)CCc2cc(OC)c(OC)cc21.[Cl-].
What is the InChIKey of 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is BOKPYAUNOSVCLU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H44NO2.ClH/c1-4-5-6-7-8-9-10-11-15-20-29-28-25-31(34-3)30(33-2)24-27(28)21-23-32(29)22-16-19-26-17-13-12-14-18-26;/h12-14,16-19,24-25H,4-11,15,20-23H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride?
6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 498.15 g/mol, XLogP of 4.70, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(3-phenylprop-2-enyl)-1-undecyl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 142705081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).