1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium

C27H29N2O+ — CID 174145759

IUPAC1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
SMILESCCOCC[n+]1ccc(C=CC=C2C=CN(CC)c3ccccc32)c2ccccc21
InChIInChI=1S/C27H29N2O/c1-3-28-18-16-22(24-12-5-7-14-26(24)28)10-9-11-23-17-19-29(20-21-30-4-2)27-15-8-6-13-25(23)27/h5-19H,3-4,20-21H2,1-2H3/q+1
InChIKeyWMRGNOTZGAZNFN-UHFFFAOYSA-N
MW397.54 g/mol
LogP5.61
Rot. Bonds7

About 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium

1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium (PubChem CID 174145759) has the molecular formula C27H29N2O+ and a molecular weight of 397.54 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
PubChem CID174145759
Molecular FormulaC27H29N2O+
Molecular Weight397.54 g/mol
Exact Mass397.23
IUPAC Name1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
SMILESCCOCC[n+]1ccc(C=CC=C2C=CN(CC)c3ccccc32)c2ccccc21
InChIInChI=1S/C27H29N2O/c1-3-28-18-16-22(24-12-5-7-14-26(24)28)10-9-11-23-17-19-29(20-21-30-4-2)27-15-8-6-13-25(23)27/h5-19H,3-4,20-21H2,1-2H3/q+1
InChIKeyWMRGNOTZGAZNFN-UHFFFAOYSA-N
XLogP5.61
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.54
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
CID 88748709
1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite
CID 171517562
(4E)-1-ethyl-4-[(2E)-2-[3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline bromide
CID 44669586
3-[4-[3-[1-(2-oxidooxyprop-2-enyl)quinolin-1-ium-4-yl]prop-2-enylidene]quinolin-1-yl]propanoic acid
CID 59924007
(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
(4Z)-4-[(2Z)-2-[2-chloro-3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylquinoline;4-methylbenzenesulfonate
CID 56845169
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
CID 20641135
(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
(2E)-2-[(E)-3-(1-butylquinolin-1-ium-4-yl)prop-2-enylidene]-3-ethyl-1,3-benzoselenazole
CID 6437095
1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium
CID 54488715
4-[2-[2-chloro-3-[2-(1-ethylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-N-ethylquinolin-1-amine
CID 173497507

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium?
The IUPAC name of 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium (CID 174145759) is 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium?
The canonical SMILES for 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium is CCOCC[n+]1ccc(C=CC=C2C=CN(CC)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium?
The InChIKey is WMRGNOTZGAZNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N2O/c1-3-28-18-16-22(24-12-5-7-14-26(24)28)10-9-11-23-17-19-29(20-21-30-4-2)27-15-8-6-13-25(23)27/h5-19H,3-4,20-21H2,1-2H3/q+1.
What are the key properties of 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium?
1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium has a molecular weight of 397.54 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium is sourced from PubChem (CID 174145759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).