1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium

C22H20NO+ — CID 21333848

IUPAC1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium
SMILESCc1cccc(OCC[n+]2cccc3ccc4ccccc4c32)c1
InChIInChI=1S/C22H20NO/c1-17-6-4-9-20(16-17)24-15-14-23-13-5-8-19-12-11-18-7-2-3-10-21(18)22(19)23/h2-13,16H,14-15H2,1H3/q+1
InChIKeyNHKFBOBZLJOWQZ-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.67
Rot. Bonds4

About 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium

1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium (PubChem CID 21333848) has the molecular formula C22H20NO+ and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium.

Molecular Properties

Compound Name1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium
PubChem CID21333848
Molecular FormulaC22H20NO+
Molecular Weight314.41 g/mol
Exact Mass314.15
IUPAC Name1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium
SMILESCc1cccc(OCC[n+]2cccc3ccc4ccccc4c32)c1
InChIInChI=1S/C22H20NO/c1-17-6-4-9-20(16-17)24-15-14-23-13-5-8-19-12-11-18-7-2-3-10-21(18)22(19)23/h2-13,16H,14-15H2,1H3/q+1
InChIKeyNHKFBOBZLJOWQZ-UHFFFAOYSA-N
XLogP4.67
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium
CID 21333712
4-methyl-1-[2-(3-methylphenoxy)ethyl]quinolin-1-ium iodide
CID 159138090
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
4-ethyl-1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium iodide
CID 157324121
1-methyl-3-pentadecoxybenzene
CID 154641822
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
1-hexadecoxy-3-methylbenzene
CID 154641790
5-(3-methylphenoxy)pentoxyphosphane
CID 175344008
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
1-(3-iodopropoxy)-3-methylbenzene
CID 64788353
2-[1-[2-(3-methylphenoxy)ethyl]pyridin-1-ium-3-yl]acetic acid
CID 21333656

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium?
The IUPAC name of 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium (CID 21333848) is 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium.
What is the SMILES notation for 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium?
The canonical SMILES for 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium is Cc1cccc(OCC[n+]2cccc3ccc4ccccc4c32)c1.
What is the InChIKey of 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium?
The InChIKey is NHKFBOBZLJOWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20NO/c1-17-6-4-9-20(16-17)24-15-14-23-13-5-8-19-12-11-18-7-2-3-10-21(18)22(19)23/h2-13,16H,14-15H2,1H3/q+1.
What are the key properties of 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium?
1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium has a molecular weight of 314.41 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenoxy)ethyl]benzo[h]quinolin-1-ium is sourced from PubChem (CID 21333848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).