2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline

C37H57NO2 — CID 174547873

IUPAC2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline
SMILESCCCCCCCCCCCCCCCC1c2cc(OC)c(OC)cc2C=CN1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H57NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-33-28-36(40-6)35(39-5)27-31(33)25-26-38(34)29-30-21-23-32(24-22-30)37(2,3)4/h21-28,34H,7-20,29H2,1-6H3
InChIKeyZSKDGIBTSXXXGR-UHFFFAOYSA-N
MW547.87 g/mol
LogP11.01
Rot. Bonds18

About 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline

2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline (PubChem CID 174547873) has the molecular formula C37H57NO2 and a molecular weight of 547.87 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline
PubChem CID174547873
Molecular FormulaC37H57NO2
Molecular Weight547.87 g/mol
Exact Mass547.44
IUPAC Name2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline
SMILESCCCCCCCCCCCCCCCC1c2cc(OC)c(OC)cc2C=CN1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C37H57NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-33-28-36(40-6)35(39-5)27-31(33)25-26-38(34)29-30-21-23-32(24-22-30)37(2,3)4/h21-28,34H,7-20,29H2,1-6H3
InChIKeyZSKDGIBTSXXXGR-UHFFFAOYSA-N
XLogP11.01
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline with MolForge

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Related Compounds

2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-3,4-dihydro-1H-isoquinoline
CID 174562649
2-benzylsulfonyl-1-ethyl-6,7-dimethoxy-1H-isoquinoline
CID 15306503
1-tert-butyl-4-undecylbenzene
CID 162402478
3-[4-[(4-tert-butylphenyl)methoxy]-3-methoxyphenyl]propan-1-amine
CID 82186044
1-methoxy-4-[2-(4-methoxy-3-methylphenyl)decan-2-yl]-2-methylbenzene
CID 171057442
2-butoxy-1-methoxy-3-(2-methoxy-4-propylphenoxy)-5-propylbenzene
CID 155512745
N-[(3-methoxy-4-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847727
1,2-dimethoxy-4-propylbenzene;methane
CID 159623020
2-methoxy-4-[2-(3-nonyloxiran-2-yl)ethyl]phenol
CID 137432150
2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium
CID 68915619
N-[(3,4-dimethoxyphenyl)methyl]octan-2-amine
CID 43085029
(3,4-dimethoxyphenyl)methyl-hexadecyl-dimethylazanium
CID 90678944

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline (CID 174547873) is 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline is CCCCCCCCCCCCCCCC1c2cc(OC)c(OC)cc2C=CN1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline?
The InChIKey is ZSKDGIBTSXXXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H57NO2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-34-33-28-36(40-6)35(39-5)27-31(33)25-26-38(34)29-30-21-23-32(24-22-30)37(2,3)4/h21-28,34H,7-20,29H2,1-6H3.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline?
2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline has a molecular weight of 547.87 g/mol, XLogP of 11.01, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-pentadecyl-1H-isoquinoline is sourced from PubChem (CID 174547873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).