2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride

C37H58ClNO2 — CID 172723843

IUPAC2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCCCCCCCCCCCCCCCC1=[N+](c2ccc(C(C)(C)C)cc2)C(C)Cc2cc(OC)c(OC)cc21.[Cl-]
InChIInChI=1S/C37H58NO2.ClH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-33-28-36(40-7)35(39-6)27-30(33)26-29(2)38(34)32-24-22-31(23-25-32)37(3,4)5;/h22-25,27-29H,8-21,26H2,1-7H3;1H/q+1;/p-1
InChIKeyGWLBRTHRRONLKQ-UHFFFAOYSA-M
MW584.33 g/mol
LogP7.56
Rot. Bonds17

About 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride

2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride (PubChem CID 172723843) has the molecular formula C37H58ClNO2 and a molecular weight of 584.33 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride
PubChem CID172723843
Molecular FormulaC37H58ClNO2
Molecular Weight584.33 g/mol
Exact Mass583.42
IUPAC Name2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride
SMILESCCCCCCCCCCCCCCCC1=[N+](c2ccc(C(C)(C)C)cc2)C(C)Cc2cc(OC)c(OC)cc21.[Cl-]
InChIInChI=1S/C37H58NO2.ClH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-33-28-36(40-7)35(39-6)27-30(33)26-29(2)38(34)32-24-22-31(23-25-32)37(3,4)5;/h22-25,27-29H,8-21,26H2,1-7H3;1H/q+1;/p-1
InChIKeyGWLBRTHRRONLKQ-UHFFFAOYSA-M
XLogP7.56
TPSA21.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.33
LogP ≤ 57.56
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 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride?
The IUPAC name of 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride (CID 172723843) is 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride?
The canonical SMILES for 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride is CCCCCCCCCCCCCCCC1=[N+](c2ccc(C(C)(C)C)cc2)C(C)Cc2cc(OC)c(OC)cc21.[Cl-].
What is the InChIKey of 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride?
The InChIKey is GWLBRTHRRONLKQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H58NO2.ClH/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34-33-28-36(40-7)35(39-6)27-30(33)26-29(2)38(34)32-24-22-31(23-25-32)37(3,4)5;/h22-25,27-29H,8-21,26H2,1-7H3;1H/q+1;/p-1.
What are the key properties of 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride?
2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride has a molecular weight of 584.33 g/mol, XLogP of 7.56, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6,7-dimethoxy-3-methyl-1-pentadecyl-3,4-dihydroisoquinolin-2-ium chloride is sourced from PubChem (CID 172723843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).