1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium

C29H35N2+ — CID 53315732

IUPAC1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
SMILESCCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C29H34N2/c1-2-3-4-5-6-7-8-13-21-31-22-20-24(27-15-10-12-17-29(27)31)18-19-25-23-30-28-16-11-9-14-26(25)28/h9-12,14-20,22-23H,2-8,13,21H2,1H3/p+1
InChIKeyAVTCVELATAALLZ-UHFFFAOYSA-O
MW411.61 g/mol
LogP7.92
Rot. Bonds11

About 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium

1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium (PubChem CID 53315732) has the molecular formula C29H35N2+ and a molecular weight of 411.61 g/mol. Its IUPAC name is 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
PubChem CID53315732
Molecular FormulaC29H35N2+
Molecular Weight411.61 g/mol
Exact Mass411.28
IUPAC Name1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
SMILESCCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21
InChIInChI=1S/C29H34N2/c1-2-3-4-5-6-7-8-13-21-31-22-20-24(27-15-10-12-17-29(27)31)18-19-25-23-30-28-16-11-9-14-26(25)28/h9-12,14-20,22-23H,2-8,13,21H2,1H3/p+1
InChIKeyAVTCVELATAALLZ-UHFFFAOYSA-O
XLogP7.92
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline
CID 67675699
3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol
CID 72707573
N-[(E)-2-(1-butylquinolin-1-ium-4-yl)ethenyl]aniline iodide
CID 6438008
4-methyl-1-pentylquinolin-1-ium
CID 86110329
triethyl-[3-[2-[3-(1-hexadecylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]propyl]azanium dibromide
CID 87910388
N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
CID 59539908
1-[8-(4-aminoquinolin-1-ium-1-yl)octyl]quinolin-1-ium-4-amine
CID 10842005
4-methyl-1-[6-(4-methylquinolin-1-ium-1-yl)hexyl]quinolin-1-ium dibromide
CID 51063224
5-hexylphenanthridin-5-ium
CID 10015686
4-methyl-1-[4-(4-methylquinolin-1-ium-1-yl)butyl]quinolin-1-ium
CID 3093348
3-[(Z)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-1H-indole iodide
CID 54609818

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium?
The IUPAC name of 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium (CID 53315732) is 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium.
What is the SMILES notation for 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium?
The canonical SMILES for 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium is CCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21.
What is the InChIKey of 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium?
The InChIKey is AVTCVELATAALLZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H34N2/c1-2-3-4-5-6-7-8-13-21-31-22-20-24(27-15-10-12-17-29(27)31)18-19-25-23-30-28-16-11-9-14-26(25)28/h9-12,14-20,22-23H,2-8,13,21H2,1H3/p+1.
What are the key properties of 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium?
1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium has a molecular weight of 411.61 g/mol, XLogP of 7.92, 11 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium is sourced from PubChem (CID 53315732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).