3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine

C25H38N2 — CID 159668510

IUPAC3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine
SMILESCC.CC(C)(C)C.CC(C)(C)c1cc2ccccc2cn1.c1ccncc1
InChIInChI=1S/C13H15N.C5H5N.C5H12.C2H6/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-2-4-6-5-3-1;1-5(2,3)4;1-2/h4-9H,1-3H3;1-5H;1-4H3;1-2H3
InChIKeyMTSJYMQZADCYDY-UHFFFAOYSA-N
MW366.59 g/mol
LogP7.69
Rot. Bonds

About 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine

3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine (PubChem CID 159668510) has the molecular formula C25H38N2 and a molecular weight of 366.59 g/mol. Its IUPAC name is 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine.

Molecular Properties

Compound Name3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine
PubChem CID159668510
Molecular FormulaC25H38N2
Molecular Weight366.59 g/mol
Exact Mass366.30
IUPAC Name3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine
SMILESCC.CC(C)(C)C.CC(C)(C)c1cc2ccccc2cn1.c1ccncc1
InChIInChI=1S/C13H15N.C5H5N.C5H12.C2H6/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-2-4-6-5-3-1;1-5(2,3)4;1-2/h4-9H,1-3H3;1-5H;1-4H3;1-2H3
InChIKeyMTSJYMQZADCYDY-UHFFFAOYSA-N
XLogP7.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.59
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-methylpentan-2-yl)isoquinoline
CID 134524688
3-tert-butyl-6-(2-naphthalen-2-ylpropyl)isoquinoline
CID 167048597
2-tert-butylpyridine;ethane;methane
CID 143332153
2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;tris(2,2-dimethylpropane)
CID 159293267
benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene
CID 163997399
benzene;hexakis(2,2-dimethylpropane);ethane;naphthalene
CID 159135234
tert-butylbenzene;ethane;methane;2-methylpropane;pyridine
CID 162015945
tert-butylbenzene;2-tert-butylpyridine;4-tert-butylpyridine
CID 159945817
anthracene;benzene;tetrakis(2,2-dimethylpropane);ethane;naphthalene;propane
CID 161162660
3-tert-butylisoquinoline;6-tert-butylisoquinoline;7-tert-butylisoquinoline;2-tert-butylquinoline;3-tert-butylquinoline;6-tert-butylquinoline;7-tert-butylquinoline
CID 163657036
ethane;isoquinolin-3-ylphosphane
CID 167500281
3-[3-(4,6-ditert-butylpyrimidin-2-yl)phenyl]isoquinoline
CID 118642270

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine?
The IUPAC name of 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine (CID 159668510) is 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine.
What is the SMILES notation for 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine?
The canonical SMILES for 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine is CC.CC(C)(C)C.CC(C)(C)c1cc2ccccc2cn1.c1ccncc1.
What is the InChIKey of 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine?
The InChIKey is MTSJYMQZADCYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N.C5H5N.C5H12.C2H6/c1-13(2,3)12-8-10-6-4-5-7-11(10)9-14-12;1-2-4-6-5-3-1;1-5(2,3)4;1-2/h4-9H,1-3H3;1-5H;1-4H3;1-2H3.
What are the key properties of 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine?
3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine has a molecular weight of 366.59 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylisoquinoline;2,2-dimethylpropane;ethane;pyridine is sourced from PubChem (CID 159668510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).