1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide

C21H22IN — CID 54608217

IUPAC1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide
SMILESCc1cc(C)c(/C=C\c2cc[n+](C)c3ccccc23)c(C)c1.[I-]
InChIInChI=1S/C21H22N.HI/c1-15-13-16(2)19(17(3)14-15)10-9-18-11-12-22(4)21-8-6-5-7-20(18)21;/h5-14H,1-4H3;1H/q+1;/p-1/b10-9-;
InChIKeyFSAIBCHGEVKKGZ-KVVVOXFISA-M
MW415.32 g/mol
LogP1.76
Rot. Bonds2

About 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide

1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide (PubChem CID 54608217) has the molecular formula C21H22IN and a molecular weight of 415.32 g/mol. Its IUPAC name is 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide.

Molecular Properties

Compound Name1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide
PubChem CID54608217
Molecular FormulaC21H22IN
Molecular Weight415.32 g/mol
Exact Mass415.08
IUPAC Name1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide
SMILESCc1cc(C)c(/C=C\c2cc[n+](C)c3ccccc23)c(C)c1.[I-]
InChIInChI=1S/C21H22N.HI/c1-15-13-16(2)19(17(3)14-15)10-9-18-11-12-22(4)21-8-6-5-7-20(18)21;/h5-14H,1-4H3;1H/q+1;/p-1/b10-9-;
InChIKeyFSAIBCHGEVKKGZ-KVVVOXFISA-M
XLogP1.76
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 51.76
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide?
The IUPAC name of 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide (CID 54608217) is 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide.
What is the SMILES notation for 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide?
The canonical SMILES for 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide is Cc1cc(C)c(/C=C\c2cc[n+](C)c3ccccc23)c(C)c1.[I-].
What is the InChIKey of 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide?
The InChIKey is FSAIBCHGEVKKGZ-KVVVOXFISA-M. The full InChI is InChI=1S/C21H22N.HI/c1-15-13-16(2)19(17(3)14-15)10-9-18-11-12-22(4)21-8-6-5-7-20(18)21;/h5-14H,1-4H3;1H/q+1;/p-1/b10-9-;.
What are the key properties of 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide?
1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide has a molecular weight of 415.32 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(Z)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium iodide is sourced from PubChem (CID 54608217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).