3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane

C91H119N7 — CID 160987089

IUPAC3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cnc(C)cc2c1.Cc1ccc2nc(C)ccc2c1.Cc1ccc2ncc(C)cc2c1.Cc1ccc2ncc(C)cc2c1.Cc1cnc2cc(C)ccc2c1
InChIInChI=1S/7C11H11N.7C2H6/c1-8-3-6-11-10(7-8)5-4-9(2)12-11;1-8-3-4-10-5-9(2)7-12-11(10)6-8;1-8-3-4-10-7-12-9(2)6-11(10)5-8;2*1-8-3-4-10-6-9(2)12-7-11(10)5-8;2*1-8-3-4-11-10(5-8)6-9(2)7-12-11;7*1-2/h7*3-7H,1-2H3;7*1-2H3
InChIKeyTUCRRNXXBGRDLJ-UHFFFAOYSA-N
MW1311.00 g/mol
LogP27.14
Rot. Bonds

About 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane

3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane (PubChem CID 160987089) has the molecular formula C91H119N7 and a molecular weight of 1311.00 g/mol. Its IUPAC name is 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane.

Molecular Properties

Compound Name3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane
PubChem CID160987089
Molecular FormulaC91H119N7
Molecular Weight1311.00 g/mol
Exact Mass1309.95
IUPAC Name3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cnc(C)cc2c1.Cc1ccc2nc(C)ccc2c1.Cc1ccc2ncc(C)cc2c1.Cc1ccc2ncc(C)cc2c1.Cc1cnc2cc(C)ccc2c1
InChIInChI=1S/7C11H11N.7C2H6/c1-8-3-6-11-10(7-8)5-4-9(2)12-11;1-8-3-4-10-5-9(2)7-12-11(10)6-8;1-8-3-4-10-7-12-9(2)6-11(10)5-8;2*1-8-3-4-10-6-9(2)12-7-11(10)5-8;2*1-8-3-4-11-10(5-8)6-9(2)7-12-11;7*1-2/h7*3-7H,1-2H3;7*1-2H3
InChIKeyTUCRRNXXBGRDLJ-UHFFFAOYSA-N
XLogP27.14
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001311.00
LogP ≤ 527.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-dimethylcinnoline;3,7-dimethyl-1,6-naphthyridine;2,6-dimethylquinazoline;2,7-dimethylquinazoline;bis(2,7-dimethylquinoxaline);ethane
CID 157148053
ethane;1-methylisoquinoline;3-methylisoquinoline;6-methylisoquinoline;7-methylisoquinoline;2-methyl-1,5-naphthyridine;2-methyl-1,6-naphthyridine;2-methylquinazoline;2-methylquinoline;3-methylquinoline;6-methylquinoline;7-methylquinoline;2-methylquinoxaline
CID 157224388
2,7-dimethyl-1,5-naphthyridine
CID 118411507
2,7-dimethylquinoxaline;ethane
CID 142320596
3,7-dimethylisoquinoline;1,4-dimethylnaphthalene;2,6-dimethylquinoline;3,7-dimethylquinoline;2-fluoro-1,4-dimethylbenzene;1-fluoro-2,5-dimethyl-3-phenylbenzene;2,6,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;3,6,9,9-tetramethylfluorene
CID 162065006
ethane;2-methyl-1,5-naphthyridine;2-methyl-1,6-naphthyridine;2-methyl-1,7-naphthyridine;2-methyl-1,8-naphthyridine;3-methyl-1,8-naphthyridine;3-methyl-2,6-naphthyridine;3-methyl-2,7-naphthyridine;6-methyl-1,7-naphthyridine;7-methyl-1,6-naphthyridine
CID 158451285
ethane;6-methylisoquinoline;6-methylquinoline
CID 142912911
7-chloro-3-methylquinoline
CID 23510375
2,9-dimethyl-1,7-phenanthroline
CID 66758842
ethane;1-methylisoquinoline;3-methylisoquinoline;4-methylisoquinoline;6-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline
CID 158322819
2,7-dimethylacridine
CID 14490101
1,4-bis[(4-methylphenyl)methyl]benzene;3,7-dimethylisoquinoline;2,6-dimethylnaphthalene;2,7-dimethylphenanthrene;3,7-dimethylquinoline;ethane;1-methyl-4-(4-methylcyclohexyl)benzene;1-methyl-4-[(4-methylphenyl)methyl]benzene;5-methyl-2-(4-methylphenyl)pyridine;5-methyl-2-(4-methylphenyl)pyrimidine;1,4-xylene
CID 159213638

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane?
The IUPAC name of 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane (CID 160987089) is 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane.
What is the SMILES notation for 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane?
The canonical SMILES for 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane is CC.CC.CC.CC.CC.CC.CC.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cc(C)ncc2c1.Cc1ccc2cnc(C)cc2c1.Cc1ccc2nc(C)ccc2c1.Cc1ccc2ncc(C)cc2c1.Cc1ccc2ncc(C)cc2c1.Cc1cnc2cc(C)ccc2c1.
What is the InChIKey of 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane?
The InChIKey is TUCRRNXXBGRDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/7C11H11N.7C2H6/c1-8-3-6-11-10(7-8)5-4-9(2)12-11;1-8-3-4-10-5-9(2)7-12-11(10)6-8;1-8-3-4-10-7-12-9(2)6-11(10)5-8;2*1-8-3-4-10-6-9(2)12-7-11(10)5-8;2*1-8-3-4-11-10(5-8)6-9(2)7-12-11;7*1-2/h7*3-7H,1-2H3;7*1-2H3.
What are the key properties of 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane?
3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane has a molecular weight of 1311.00 g/mol, XLogP of 27.14, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylisoquinoline;bis(3,7-dimethylisoquinoline);2,6-dimethylquinoline;bis(3,6-dimethylquinoline);3,7-dimethylquinoline;ethane is sourced from PubChem (CID 160987089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).