2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium

C28H38NO2+ — CID 68915619

IUPAC2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium
SMILESCCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H38NO2/c1-7-8-9-10-11-25-24-19-27(31-6)26(30-5)18-22(24)16-17-29(25)20-21-12-14-23(15-13-21)28(2,3)4/h12-19H,7-11,20H2,1-6H3/q+1
InChIKeyUWUBDKJAOVOSQT-UHFFFAOYSA-N
MW420.62 g/mol
LogP6.61
Rot. Bonds9

About 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium

2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium (PubChem CID 68915619) has the molecular formula C28H38NO2+ and a molecular weight of 420.62 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium
PubChem CID68915619
Molecular FormulaC28H38NO2+
Molecular Weight420.62 g/mol
Exact Mass420.29
IUPAC Name2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium
SMILESCCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C28H38NO2/c1-7-8-9-10-11-25-24-19-27(31-6)26(30-5)18-22(24)16-17-29(25)20-21-12-14-23(15-13-21)28(2,3)4/h12-19H,7-11,20H2,1-6H3/q+1
InChIKeyUWUBDKJAOVOSQT-UHFFFAOYSA-N
XLogP6.61
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.62
LogP ≤ 56.61
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'}

Analyze 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-tert-butylphenyl)methyl]-6,7-dimethoxy-1-propylisoquinolin-2-ium chloride
CID 68913417
ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate
CID 68913230
ethyl N-[4-[(6,7-dimethoxy-1-undecylisoquinolin-2-ium-2-yl)methyl]-2-(ethoxycarbonylamino)phenyl]carbamate chloride
CID 68913229
2-benzyl-1-decylisoquinolin-2-ium
CID 139739865
1-tert-butyl-4-undecylbenzene
CID 162402478
1-tert-butyl-4-[2-(4-tert-butylphenyl)propan-2-yl]benzene;1-hexyl-4-[2-(4-hexylphenyl)propan-2-yl]benzene;1-methoxy-4-(2-phenylpropan-2-yl)benzene;1-octyl-4-[2-(4-octylphenyl)propan-2-yl]benzene
CID 123210298
2,3,6,7-tetrakis-decoxy-11,12-dimethoxybenzo[b]triphenylene
CID 122383547
1-hexyl-4-(trimethoxymethyl)benzene
CID 15918565
6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-1-undecyl-3,4-dihydroisoquinolin-2-ium
CID 87621686
4-hexyl-2-methoxyaniline
CID 70551686
4-hexyl-2-methoxy-1-(trifluoromethyl)benzene
CID 90733301
1-hexyl-6,7-dimethoxy-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinolin-2-ium chloride
CID 87620686

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium (CID 68915619) is 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium is CCCCCCc1c2cc(OC)c(OC)cc2cc[n+]1Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium?
The InChIKey is UWUBDKJAOVOSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38NO2/c1-7-8-9-10-11-25-24-19-27(31-6)26(30-5)18-22(24)16-17-29(25)20-21-12-14-23(15-13-21)28(2,3)4/h12-19H,7-11,20H2,1-6H3/q+1.
What are the key properties of 2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium?
2-[(4-tert-butylphenyl)methyl]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium has a molecular weight of 420.62 g/mol, XLogP of 6.61, 9 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]-1-hexyl-6,7-dimethoxyisoquinolin-2-ium is sourced from PubChem (CID 68915619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).