ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline

C26H35NO — CID 143705548

IUPACethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline
SMILESCC.CC1CCC(Oc2ccc3cnccc3c2)CC1.CCc1ccccc1
InChIInChI=1S/C16H19NO.C8H10.C2H6/c1-12-2-5-15(6-3-12)18-16-7-4-14-11-17-9-8-13(14)10-16;1-2-8-6-4-3-5-7-8;1-2/h4,7-12,15H,2-3,5-6H2,1H3;3-7H,2H2,1H3;1-2H3
InChIKeyWDIKPFSRMRAEPC-UHFFFAOYSA-N
MW377.57 g/mol
LogP7.47
Rot. Bonds3

About ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline

ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline (PubChem CID 143705548) has the molecular formula C26H35NO and a molecular weight of 377.57 g/mol. Its IUPAC name is ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline.

Molecular Properties

Compound Nameethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline
PubChem CID143705548
Molecular FormulaC26H35NO
Molecular Weight377.57 g/mol
Exact Mass377.27
IUPAC Nameethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline
SMILESCC.CC1CCC(Oc2ccc3cnccc3c2)CC1.CCc1ccccc1
InChIInChI=1S/C16H19NO.C8H10.C2H6/c1-12-2-5-15(6-3-12)18-16-7-4-14-11-17-9-8-13(14)10-16;1-2-8-6-4-3-5-7-8;1-2/h4,7-12,15H,2-3,5-6H2,1H3;3-7H,2H2,1H3;1-2H3
InChIKeyWDIKPFSRMRAEPC-UHFFFAOYSA-N
XLogP7.47
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline?
The IUPAC name of ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline (CID 143705548) is ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline.
What is the SMILES notation for ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline?
The canonical SMILES for ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline is CC.CC1CCC(Oc2ccc3cnccc3c2)CC1.CCc1ccccc1.
What is the InChIKey of ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline?
The InChIKey is WDIKPFSRMRAEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO.C8H10.C2H6/c1-12-2-5-15(6-3-12)18-16-7-4-14-11-17-9-8-13(14)10-16;1-2-8-6-4-3-5-7-8;1-2/h4,7-12,15H,2-3,5-6H2,1H3;3-7H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline?
ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline has a molecular weight of 377.57 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylbenzene;6-(4-methylcyclohexyl)oxyisoquinoline is sourced from PubChem (CID 143705548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).