(2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole

C21H19N2O+ — CID 59853378

IUPAC(2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole
SMILESCN1/C(=C/C=C/c2cc[n+](C)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1
InChIKeyVHMUTYCKXYROKA-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.05
Rot. Bonds2

About (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole

(2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole (PubChem CID 59853378) has the molecular formula C21H19N2O+ and a molecular weight of 315.40 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole
PubChem CID59853378
Molecular FormulaC21H19N2O+
Molecular Weight315.40 g/mol
Exact Mass315.15
IUPAC Name(2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole
SMILESCN1/C(=C/C=C/c2cc[n+](C)c3ccccc23)Oc2ccccc21
InChIInChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1
InChIKeyVHMUTYCKXYROKA-UHFFFAOYSA-N
XLogP4.05
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

YoYo-1
CID 6438136
8-Methoxyquinoline
CID 70310
8-Methoxy-N-(2-methylphenyl)-4-quinolinamine
CID 125497
SK&F 96079
CID 196776
1-Benzyl-6-methoxy-4-methylquinolinium chloride
CID 2834440
3-{[4-(2-ethoxyphenyl)-1-piperazinyl]methyl}-1H-indole
CID 3504099
[3-(1H-Indol-3-yl)-propyl]-[2-(quinolin-8-yloxy)-ethyl]-amine
CID 9906183
3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole-5-carbonitrile
CID 11464427
1-Methyl-2-[5-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridin-3-yl]-1H-indole
CID 44372368
3-[5-((S)-1-Methyl-pyrrolidin-2-ylmethoxy)-pyridin-3-yl]-quinoline
CID 44372369
2-(4-indol-1-ylbutyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 56640861
1-(4-methoxyphenyl)-1H-indole
CID 775715

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole?
The IUPAC name of (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole (CID 59853378) is (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole.
What is the SMILES notation for (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole?
The canonical SMILES for (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole is CN1/C(=C/C=C/c2cc[n+](C)c3ccccc23)Oc2ccccc21.
What is the InChIKey of (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole?
The InChIKey is VHMUTYCKXYROKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N2O/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-15H,1-2H3/q+1.
What are the key properties of (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole?
(2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole has a molecular weight of 315.40 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzoxazole is sourced from PubChem (CID 59853378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).