1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium

C24H25N2+ — CID 54488715

IUPAC1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium
SMILESCC[n+]1ccc(C=C2C=CN(C(C)C)c3ccccc32)c2ccccc21
InChIInChI=1S/C24H25N2/c1-4-25-15-13-19(21-9-5-7-11-23(21)25)17-20-14-16-26(18(2)3)24-12-8-6-10-22(20)24/h5-18H,4H2,1-3H3/q+1
InChIKeyXUFQFXZVSMRXGS-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.43
Rot. Bonds3

About 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium

1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium (PubChem CID 54488715) has the molecular formula C24H25N2+ and a molecular weight of 341.48 g/mol. Its IUPAC name is 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium
PubChem CID54488715
Molecular FormulaC24H25N2+
Molecular Weight341.48 g/mol
Exact Mass341.20
IUPAC Name1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium
SMILESCC[n+]1ccc(C=C2C=CN(C(C)C)c3ccccc32)c2ccccc21
InChIInChI=1S/C24H25N2/c1-4-25-15-13-19(21-9-5-7-11-23(21)25)17-20-14-16-26(18(2)3)24-12-8-6-10-22(20)24/h5-18H,4H2,1-3H3/q+1
InChIKeyXUFQFXZVSMRXGS-UHFFFAOYSA-N
XLogP5.43
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-4-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline
CID 4193575
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
CID 88748709
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoxazole
CID 58276102
3-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]-1,3-benzoselenazole
CID 53422461
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
1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
CID 174145759
(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
1-ethyl-4-[(1-ethylpyridin-1-ium-2-yl)methylidene]quinoline
CID 53422459
4-[(1-benzylquinolin-1-ium-4-yl)methylidene]-2-[(1-benzylquinolin-4-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 58988369
(2E)-1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline
CID 6618664
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
CID 143650003

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium?
The IUPAC name of 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium (CID 54488715) is 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium.
What is the SMILES notation for 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium?
The canonical SMILES for 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium is CC[n+]1ccc(C=C2C=CN(C(C)C)c3ccccc32)c2ccccc21.
What is the InChIKey of 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium?
The InChIKey is XUFQFXZVSMRXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2/c1-4-25-15-13-19(21-9-5-7-11-23(21)25)17-20-14-16-26(18(2)3)24-12-8-6-10-22(20)24/h5-18H,4H2,1-3H3/q+1.
What are the key properties of 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium?
1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium has a molecular weight of 341.48 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(1-propan-2-ylquinolin-4-ylidene)methyl]quinolin-1-ium is sourced from PubChem (CID 54488715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).