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

C20H18IN — CID 54607793

IUPAC1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
SMILESC[n+]1c(/C=C\C=C\c2ccccc2)ccc2ccccc21.[I-]
InChIInChI=1S/C20H18N.HI/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;1H/q+1;/p-1/b11-5+,13-7-;
InChIKeyJLRHBNZESLJGDG-UTHAVCPPSA-M
MW399.28 g/mol
LogP1.39
Rot. Bonds3

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

1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide (PubChem CID 54607793) has the molecular formula C20H18IN and a molecular weight of 399.28 g/mol. Its IUPAC name is 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
PubChem CID54607793
Molecular FormulaC20H18IN
Molecular Weight399.28 g/mol
Exact Mass399.05
IUPAC Name1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
SMILESC[n+]1c(/C=C\C=C\c2ccccc2)ccc2ccccc21.[I-]
InChIInChI=1S/C20H18N.HI/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;1H/q+1;/p-1/b11-5+,13-7-;
InChIKeyJLRHBNZESLJGDG-UTHAVCPPSA-M
XLogP1.39
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide?
The IUPAC name of 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide (CID 54607793) is 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide.
What is the SMILES notation for 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide?
The canonical SMILES for 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide is C[n+]1c(/C=C\C=C\c2ccccc2)ccc2ccccc21.[I-].
What is the InChIKey of 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide?
The InChIKey is JLRHBNZESLJGDG-UTHAVCPPSA-M. The full InChI is InChI=1S/C20H18N.HI/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;1H/q+1;/p-1/b11-5+,13-7-;.
What are the key properties of 1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide?
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide has a molecular weight of 399.28 g/mol, XLogP of 1.39, 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 iodide is sourced from PubChem (CID 54607793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).