2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride

C25H32ClNO2 — CID 68913417

IUPAC2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride
SMILESCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(C(C)(C)C)cc1.[Cl-]
InChIInChI=1S/C25H32NO2.ClH/c1-7-8-22-21-16-24(28-6)23(27-5)15-19(21)13-14-26(22)17-18-9-11-20(12-10-18)25(2,3)4;/h9-16H,7-8,17H2,1-6H3;1H/q+1;/p-1
InChIKeyFIRKSKGHUGNTET-UHFFFAOYSA-M
MW413.99 g/mol
LogP2.45
Rot. Bonds6

About 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride

2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride (PubChem CID 68913417) has the molecular formula C25H32ClNO2 and a molecular weight of 413.99 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride
PubChem CID68913417
Molecular FormulaC25H32ClNO2
Molecular Weight413.99 g/mol
Exact Mass413.21
IUPAC Name2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride
SMILESCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(C(C)(C)C)cc1.[Cl-]
InChIInChI=1S/C25H32NO2.ClH/c1-7-8-22-21-16-24(28-6)23(27-5)15-19(21)13-14-26(22)17-18-9-11-20(12-10-18)25(2,3)4;/h9-16H,7-8,17H2,1-6H3;1H/q+1;/p-1
InChIKeyFIRKSKGHUGNTET-UHFFFAOYSA-M
XLogP2.45
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.99
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride (CID 68913417) is 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride is CCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(C(C)(C)C)cc1.[Cl-].
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride?
The InChIKey is FIRKSKGHUGNTET-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H32NO2.ClH/c1-7-8-22-21-16-24(28-6)23(27-5)15-19(21)13-14-26(22)17-18-9-11-20(12-10-18)25(2,3)4;/h9-16H,7-8,17H2,1-6H3;1H/q+1;/p-1.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride?
2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride has a molecular weight of 413.99 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride is sourced from PubChem (CID 68913417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).