1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium

C20H18N+ — CID 54607794

IUPAC1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
SMILESC[n+]1c(/C=C\C=C\c2ccccc2)ccc2ccccc21
InChIInChI=1S/C20H18N/c1-21-19(16-15-18-12-6-8-14-20(18)21)13-7-5-11-17-9-3-2-4-10-17/h2-16H,1H3/q+1/b11-5+,13-7-
InChIKeyYQHOQSUNDCCKFO-RKLIXYOZSA-N
MW272.37 g/mol
LogP4.39
Rot. Bonds3

About 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium

1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium (PubChem CID 54607794) has the molecular formula C20H18N+ and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
PubChem CID54607794
Molecular FormulaC20H18N+
Molecular Weight272.37 g/mol
Exact Mass272.14
IUPAC Name1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
SMILESC[n+]1c(/C=C\C=C\c2ccccc2)ccc2ccccc21
InChIInChI=1S/C20H18N/c1-21-19(16-15-18-12-6-8-14-20(18)21)13-7-5-11-17-9-3-2-4-10-17/h2-16H,1H3/q+1/b11-5+,13-7-
InChIKeyYQHOQSUNDCCKFO-RKLIXYOZSA-N
XLogP4.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
N-[4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-1-amine
CID 5054950
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
CID 72508261
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
N-(2-chloroethyl)-N-methyl-4-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]aniline
CID 91456994
N-[(1E,3E)-4-(1-methylquinolin-1-ium-2-yl)buta-1,3-dienyl]naphthalen-2-amine;perchloric acid
CID 126959042
2-ethyl-1-[4-[(E)-2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenyl]butan-1-one
CID 67731349
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
(E)-3-(1-methylquinolin-1-ium-2-yl)-N-phenylprop-2-enimidate;hydroiodide
CID 171376903

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium?
The IUPAC name of 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium (CID 54607794) is 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium.
What is the SMILES notation for 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium?
The canonical SMILES for 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium is C[n+]1c(/C=C\C=C\c2ccccc2)ccc2ccccc21.
What is the InChIKey of 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium?
The InChIKey is YQHOQSUNDCCKFO-RKLIXYOZSA-N. The full InChI is InChI=1S/C20H18N/c1-21-19(16-15-18-12-6-8-14-20(18)21)13-7-5-11-17-9-3-2-4-10-17/h2-16H,1H3/q+1/b11-5+,13-7-.
What are the key properties of 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium?
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium has a molecular weight of 272.37 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium is sourced from PubChem (CID 54607794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).