1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium

C32H24N3+ — CID 53315507

IUPAC1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium
SMILESC[n+]1c(/C=C/c2ccnc3ccccc23)cc(/C=C/c2ccnc3ccccc23)c2ccccc21
InChIInChI=1S/C32H24N3/c1-35-26(17-16-24-19-21-34-31-12-6-3-9-28(24)31)22-25(29-10-4-7-13-32(29)35)15-14-23-18-20-33-30-11-5-2-8-27(23)30/h2-22H,1H3/q+1/b15-14+,17-16+
InChIKeyYBIFFRCAWSOWJE-JLXBFWJWSA-N
MW450.57 g/mol
LogP7.10
Rot. Bonds4

About 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium

1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium (PubChem CID 53315507) has the molecular formula C32H24N3+ and a molecular weight of 450.57 g/mol. Its IUPAC name is 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium.

Molecular Properties

Compound Name1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium
PubChem CID53315507
Molecular FormulaC32H24N3+
Molecular Weight450.57 g/mol
Exact Mass450.20
IUPAC Name1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium
SMILESC[n+]1c(/C=C/c2ccnc3ccccc23)cc(/C=C/c2ccnc3ccccc23)c2ccccc21
InChIInChI=1S/C32H24N3/c1-35-26(17-16-24-19-21-34-31-12-6-3-9-28(24)31)22-25(29-10-4-7-13-32(29)35)15-14-23-18-20-33-30-11-5-2-8-27(23)30/h2-22H,1H3/q+1/b15-14+,17-16+
InChIKeyYBIFFRCAWSOWJE-JLXBFWJWSA-N
XLogP7.10
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 57.10
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium?
The IUPAC name of 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium (CID 53315507) is 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium.
What is the SMILES notation for 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium?
The canonical SMILES for 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium is C[n+]1c(/C=C/c2ccnc3ccccc23)cc(/C=C/c2ccnc3ccccc23)c2ccccc21.
What is the InChIKey of 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium?
The InChIKey is YBIFFRCAWSOWJE-JLXBFWJWSA-N. The full InChI is InChI=1S/C32H24N3/c1-35-26(17-16-24-19-21-34-31-12-6-3-9-28(24)31)22-25(29-10-4-7-13-32(29)35)15-14-23-18-20-33-30-11-5-2-8-27(23)30/h2-22H,1H3/q+1/b15-14+,17-16+.
What are the key properties of 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium?
1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium has a molecular weight of 450.57 g/mol, XLogP of 7.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4-bis[(E)-2-quinolin-4-ylethenyl]quinolin-1-ium is sourced from PubChem (CID 53315507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).