1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium

C25H29N2+ — CID 6139447

IUPAC1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
SMILESCC[n+]1c(/C=C/c2ccc3c(c2)C(C)(C)C(C)N3C)ccc2ccccc21
InChIInChI=1S/C25H29N2/c1-6-27-21(15-13-20-9-7-8-10-23(20)27)14-11-19-12-16-24-22(17-19)25(3,4)18(2)26(24)5/h7-18H,6H2,1-5H3/q+1
InChIKeyNMPCZDGIILYGQA-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.43
Rot. Bonds3

About 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium

1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium (PubChem CID 6139447) has the molecular formula C25H29N2+ and a molecular weight of 357.52 g/mol. Its IUPAC name is 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
PubChem CID6139447
Molecular FormulaC25H29N2+
Molecular Weight357.52 g/mol
Exact Mass357.23
IUPAC Name1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium
SMILESCC[n+]1c(/C=C/c2ccc3c(c2)C(C)(C)C(C)N3C)ccc2ccccc21
InChIInChI=1S/C25H29N2/c1-6-27-21(15-13-20-9-7-8-10-23(20)27)14-11-19-12-16-24-22(17-19)25(3,4)18(2)26(24)5/h7-18H,6H2,1-5H3/q+1
InChIKeyNMPCZDGIILYGQA-UHFFFAOYSA-N
XLogP5.43
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzaldehyde
CID 54378783
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
[4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]phenyl]boronic acid
CID 102497187
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol
CID 59595288
4-[(E)-2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline chloride
CID 14251796
1-ethyl-2-[2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 86160184
1-ethyl-6-methyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]quinolin-1-ium
CID 3446881
1-ethyl-2-[2-(2,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium iodide
CID 86160176
(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
CID 10223248
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
2-[2-(2,3-dimethylindolizin-1-yl)ethenyl]-1-ethylquinolin-1-ium
CID 91468063
3-butyl-1,1-dimethyl-2-[3-(1-propylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[e]indole
CID 72646272

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium?
The IUPAC name of 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium (CID 6139447) is 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium.
What is the SMILES notation for 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium?
The canonical SMILES for 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium is CC[n+]1c(/C=C/c2ccc3c(c2)C(C)(C)C(C)N3C)ccc2ccccc21.
What is the InChIKey of 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium?
The InChIKey is NMPCZDGIILYGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N2/c1-6-27-21(15-13-20-9-7-8-10-23(20)27)14-11-19-12-16-24-22(17-19)25(3,4)18(2)26(24)5/h7-18H,6H2,1-5H3/q+1.
What are the key properties of 1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium?
1-ethyl-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium has a molecular weight of 357.52 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-2-[(E)-2-(1,2,3,3-tetramethyl-2H-indol-5-yl)ethenyl]quinolin-1-ium is sourced from PubChem (CID 6139447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).