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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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).