(2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline

C25H27N2+ — CID 5487529

IUPAC(2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline
SMILESCC(C)N1/C(=C/c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
InChIInChI=1S/C25H27N2/c1-18(2)26-16-15-21(23-10-6-8-12-25(23)26)17-22-14-13-20-9-5-7-11-24(20)27(22)19(3)4/h5-19H,1-4H3/q+1
InChIKeyTYFOKKOWQOKKCH-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.99
Rot. Bonds3

About (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline

(2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline (PubChem CID 5487529) has the molecular formula C25H27N2+ and a molecular weight of 355.50 g/mol. Its IUPAC name is (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline.

Molecular Properties

Compound Name(2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline
PubChem CID5487529
Molecular FormulaC25H27N2+
Molecular Weight355.50 g/mol
Exact Mass355.22
IUPAC Name(2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline
SMILESCC(C)N1/C(=C/c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21
InChIInChI=1S/C25H27N2/c1-18(2)26-16-15-21(23-10-6-8-12-25(23)26)17-22-14-13-20-9-5-7-11-24(20)27(22)19(3)4/h5-19H,1-4H3/q+1
InChIKeyTYFOKKOWQOKKCH-UHFFFAOYSA-N
XLogP5.99
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline?
The IUPAC name of (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline (CID 5487529) is (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline.
What is the SMILES notation for (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline?
The canonical SMILES for (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline is CC(C)N1/C(=C/c2cc[n+](C(C)C)c3ccccc23)C=Cc2ccccc21.
What is the InChIKey of (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline?
The InChIKey is TYFOKKOWQOKKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N2/c1-18(2)26-16-15-21(23-10-6-8-12-25(23)26)17-22-14-13-20-9-5-7-11-24(20)27(22)19(3)4/h5-19H,1-4H3/q+1.
What are the key properties of (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline?
(2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline has a molecular weight of 355.50 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-propan-2-yl-2-[(1-propan-2-ylquinolin-1-ium-4-yl)methylidene]quinoline is sourced from PubChem (CID 5487529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).