(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline

C23H21N2+ — CID 6509016

IUPAC(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
SMILESCN1/C(=C/C=C/c2ccc3ccccc3[n+]2C)C=Cc2ccccc21
InChIInChI=1S/C23H21N2/c1-24-20(16-14-18-8-3-5-12-22(18)24)10-7-11-21-17-15-19-9-4-6-13-23(19)25(21)2/h3-17H,1-2H3/q+1
InChIKeyHHAICMDCZBDVDL-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.72
Rot. Bonds2

About (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline

(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline (PubChem CID 6509016) has the molecular formula C23H21N2+ and a molecular weight of 325.44 g/mol. Its IUPAC name is (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline.

Molecular Properties

Compound Name(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
PubChem CID6509016
Molecular FormulaC23H21N2+
Molecular Weight325.44 g/mol
Exact Mass325.17
IUPAC Name(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
SMILESCN1/C(=C/C=C/c2ccc3ccccc3[n+]2C)C=Cc2ccccc21
InChIInChI=1S/C23H21N2/c1-24-20(16-14-18-8-3-5-12-22(18)24)10-7-11-21-17-15-19-9-4-6-13-23(19)25(21)2/h3-17H,1-2H3/q+1
InChIKeyHHAICMDCZBDVDL-UHFFFAOYSA-N
XLogP4.72
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline?
The IUPAC name of (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline (CID 6509016) is (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline.
What is the SMILES notation for (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline?
The canonical SMILES for (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline is CN1/C(=C/C=C/c2ccc3ccccc3[n+]2C)C=Cc2ccccc21.
What is the InChIKey of (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline?
The InChIKey is HHAICMDCZBDVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2/c1-24-20(16-14-18-8-3-5-12-22(18)24)10-7-11-21-17-15-19-9-4-6-13-23(19)25(21)2/h3-17H,1-2H3/q+1.
What are the key properties of (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline?
(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline has a molecular weight of 325.44 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline is sourced from PubChem (CID 6509016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).