1-(2-ethylhexoxy)benzo[h]quinolin-1-ium

C21H26NO+ — CID 59705415

IUPAC1-(2-ethylhexoxy)benzo[h]quinolin-1-ium
SMILESCCCCC(CC)CO[n+]1cccc2ccc3ccccc3c21
InChIInChI=1S/C21H26NO/c1-3-5-9-17(4-2)16-23-22-15-8-11-19-14-13-18-10-6-7-12-20(18)21(19)22/h6-8,10-15,17H,3-5,9,16H2,1-2H3/q+1
InChIKeyIYJAMLDEFAJZTI-UHFFFAOYSA-N
MW308.44 g/mol
LogP4.93
Rot. Bonds7

About 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium

1-(2-ethylhexoxy)benzo[h]quinolin-1-ium (PubChem CID 59705415) has the molecular formula C21H26NO+ and a molecular weight of 308.44 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium.

Molecular Properties

Compound Name1-(2-ethylhexoxy)benzo[h]quinolin-1-ium
PubChem CID59705415
Molecular FormulaC21H26NO+
Molecular Weight308.44 g/mol
Exact Mass308.20
IUPAC Name1-(2-ethylhexoxy)benzo[h]quinolin-1-ium
SMILESCCCCC(CC)CO[n+]1cccc2ccc3ccccc3c21
InChIInChI=1S/C21H26NO/c1-3-5-9-17(4-2)16-23-22-15-8-11-19-14-13-18-10-6-7-12-20(18)21(19)22/h6-8,10-15,17H,3-5,9,16H2,1-2H3/q+1
InChIKeyIYJAMLDEFAJZTI-UHFFFAOYSA-N
XLogP4.93
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.93
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

5-(2-ethylhexoxy)phenanthridin-5-ium
CID 59705430
1-(2-ethylhexoxy)-4-phenylquinolin-1-ium
CID 58091757
1-(2-ethylhexoxy)pyridin-1-ium-2-carboxylic acid
CID 58571820
1-(2-ethylhexoxy)-4-(4-methoxyphenoxy)pyridin-1-ium
CID 58571752
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
[1-(2-ethylhexoxy)isoquinolin-3-yl]methanol
CID 63445899
2-ethylhexyl N-naphthalen-1-ylcarbamate
CID 15066270
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
1-(2-ethylhexoxy)-2-iodobenzene
CID 63531465
2-ethylhexoxy(phenoxy)phosphane
CID 23385803
3-ethyl-N-(1-naphthalen-1-ylethyl)heptan-1-amine
CID 130392686
CID 174494301
CID 174494301

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium?
The IUPAC name of 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium (CID 59705415) is 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium.
What is the SMILES notation for 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium?
The canonical SMILES for 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium is CCCCC(CC)CO[n+]1cccc2ccc3ccccc3c21.
What is the InChIKey of 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium?
The InChIKey is IYJAMLDEFAJZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO/c1-3-5-9-17(4-2)16-23-22-15-8-11-19-14-13-18-10-6-7-12-20(18)21(19)22/h6-8,10-15,17H,3-5,9,16H2,1-2H3/q+1.
What are the key properties of 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium?
1-(2-ethylhexoxy)benzo[h]quinolin-1-ium has a molecular weight of 308.44 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)benzo[h]quinolin-1-ium is sourced from PubChem (CID 59705415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).