ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline

C46H58N6 — CID 162044218

IUPACethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline
SMILESCC.CC.CC.CC.Cc1ccc2ccncc2c1.Cc1ccc2cncnc2c1.Cc1ccc2nccnc2c1.Cc1cccc2ccncc12
InChIInChI=1S/2C10H9N.2C9H8N2.4C2H6/c1-8-2-3-9-4-5-11-7-10(9)6-8;1-8-3-2-4-9-5-6-11-7-10(8)9;1-7-2-3-8-5-10-6-11-9(8)4-7;1-7-2-3-8-9(6-7)11-5-4-10-8;4*1-2/h2*2-7H,1H3;2*2-6H,1H3;4*1-2H3
InChIKeyYXRFKCZHBFKFQJ-UHFFFAOYSA-N
MW695.01 g/mol
LogP13.07
Rot. Bonds

About ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline

ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline (PubChem CID 162044218) has the molecular formula C46H58N6 and a molecular weight of 695.01 g/mol. Its IUPAC name is ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline.

Molecular Properties

Compound Nameethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline
PubChem CID162044218
Molecular FormulaC46H58N6
Molecular Weight695.01 g/mol
Exact Mass694.47
IUPAC Nameethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline
SMILESCC.CC.CC.CC.Cc1ccc2ccncc2c1.Cc1ccc2cncnc2c1.Cc1ccc2nccnc2c1.Cc1cccc2ccncc12
InChIInChI=1S/2C10H9N.2C9H8N2.4C2H6/c1-8-2-3-9-4-5-11-7-10(9)6-8;1-8-3-2-4-9-5-6-11-7-10(8)9;1-7-2-3-8-5-10-6-11-9(8)4-7;1-7-2-3-8-9(6-7)11-5-4-10-8;4*1-2/h2*2-7H,1H3;2*2-6H,1H3;4*1-2H3
InChIKeyYXRFKCZHBFKFQJ-UHFFFAOYSA-N
XLogP13.07
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.01
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-methylisoquinoline;5-methylquinoline
CID 154664232
ethene;7-methylquinazoline
CID 145317995
ethane;6-methylisoquinoline;6-methylquinoline
CID 142912911
4-methylisoquinoline;5-methylisoquinoline;1-methylnaphthalene;bis(2-methylnaphthalene);bis(4-methylquinoline);5-methylquinoline;bis(6-methylquinoline)
CID 157141713
ethane;6-methylisoquinoline
CID 145106291
9-methylbenzo[g]isoquinoline
CID 167164777
2,7-phenanthroline;1,4-xylene
CID 67025193
cinnoline;ethane;isoquinoline;naphthalene;quinazoline;quinoline;quinoxaline
CID 158080804
1-methylisoquinoline;4-methylisoquinoline;5-methylisoquinoline;8-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline;6-methylquinoline;8-methylquinoline
CID 159034817
6,8-dimethylisoquinoline;ethane
CID 143881412
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
ethane;1-methylisoquinoline;4-methylisoquinoline;5-methylisoquinoline;8-methylisoquinoline;3-methylquinoline;4-methylquinoline;5-methylquinoline
CID 158608912

Frequently Asked Questions

What is the IUPAC name of ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline?
The IUPAC name of ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline (CID 162044218) is ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline.
What is the SMILES notation for ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline?
The canonical SMILES for ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline is CC.CC.CC.CC.Cc1ccc2ccncc2c1.Cc1ccc2cncnc2c1.Cc1ccc2nccnc2c1.Cc1cccc2ccncc12.
What is the InChIKey of ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline?
The InChIKey is YXRFKCZHBFKFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H9N.2C9H8N2.4C2H6/c1-8-2-3-9-4-5-11-7-10(9)6-8;1-8-3-2-4-9-5-6-11-7-10(8)9;1-7-2-3-8-5-10-6-11-9(8)4-7;1-7-2-3-8-9(6-7)11-5-4-10-8;4*1-2/h2*2-7H,1H3;2*2-6H,1H3;4*1-2H3.
What are the key properties of ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline?
ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline has a molecular weight of 695.01 g/mol, XLogP of 13.07, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-methylisoquinoline;8-methylisoquinoline;7-methylquinazoline;6-methylquinoxaline is sourced from PubChem (CID 162044218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).