3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene

C43H45N5S — CID 158249084

IUPAC3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene
SMILESCc1cc2ccccc2cn1.Cc1ccc2ccccc2n1.Cc1ccccc1.Cc1cccnc1.Cc1cccnc1.Cc1nccs1
InChIInChI=1S/2C10H9N.C7H8.2C6H7N.C4H5NS/c1-8-6-9-4-2-3-5-10(9)7-11-8;1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-5-3-2-4-6-7;2*1-6-3-2-4-7-5-6;1-4-5-2-3-6-4/h2*2-7H,1H3;2-6H,1H3;2*2-5H,1H3;2-3H,1H3
InChIKeyGGMKNAZTSOZDIW-UHFFFAOYSA-N
MW663.94 g/mol
LogP11.31
Rot. Bonds

About 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene

3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene (PubChem CID 158249084) has the molecular formula C43H45N5S and a molecular weight of 663.94 g/mol. Its IUPAC name is 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene.

Molecular Properties

Compound Name3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene
PubChem CID158249084
Molecular FormulaC43H45N5S
Molecular Weight663.94 g/mol
Exact Mass663.34
IUPAC Name3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene
SMILESCc1cc2ccccc2cn1.Cc1ccc2ccccc2n1.Cc1ccccc1.Cc1cccnc1.Cc1cccnc1.Cc1nccs1
InChIInChI=1S/2C10H9N.C7H8.2C6H7N.C4H5NS/c1-8-6-9-4-2-3-5-10(9)7-11-8;1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-5-3-2-4-6-7;2*1-6-3-2-4-7-5-6;1-4-5-2-3-6-4/h2*2-7H,1H3;2-6H,1H3;2*2-5H,1H3;2-3H,1H3
InChIKeyGGMKNAZTSOZDIW-UHFFFAOYSA-N
XLogP11.31
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.94
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene?
The IUPAC name of 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene (CID 158249084) is 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene.
What is the SMILES notation for 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene?
The canonical SMILES for 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene is Cc1cc2ccccc2cn1.Cc1ccc2ccccc2n1.Cc1ccccc1.Cc1cccnc1.Cc1cccnc1.Cc1nccs1.
What is the InChIKey of 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene?
The InChIKey is GGMKNAZTSOZDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9N.C7H8.2C6H7N.C4H5NS/c1-8-6-9-4-2-3-5-10(9)7-11-8;1-8-6-7-9-4-2-3-5-10(9)11-8;1-7-5-3-2-4-6-7;2*1-6-3-2-4-7-5-6;1-4-5-2-3-6-4/h2*2-7H,1H3;2-6H,1H3;2*2-5H,1H3;2-3H,1H3.
What are the key properties of 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene?
3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene has a molecular weight of 663.94 g/mol, XLogP of 11.31, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylisoquinoline;bis(3-methylpyridine);2-methylquinoline;2-methyl-1,3-thiazole;toluene is sourced from PubChem (CID 158249084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).