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

C23H19ClN2O4 — CID 88804086

IUPAC(2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate
SMILESCN1/C(=C/C#Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H19N2.ClHO4/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;2-1(3,4)5/h3-6,8-10,12-17H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyCKOQXDSPIYCMHI-UHFFFAOYSA-M
MW422.87 g/mol
LogP-0.69
Rot. Bonds

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

(2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate (PubChem CID 88804086) has the molecular formula C23H19ClN2O4 and a molecular weight of 422.87 g/mol. Its IUPAC name is (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate.

Molecular Properties

Compound Name(2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate
PubChem CID88804086
Molecular FormulaC23H19ClN2O4
Molecular Weight422.87 g/mol
Exact Mass422.10
IUPAC Name(2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate
SMILESCN1/C(=C/C#Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H19N2.ClHO4/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;2-1(3,4)5/h3-6,8-10,12-17H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyCKOQXDSPIYCMHI-UHFFFAOYSA-M
XLogP-0.69
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 5-0.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate?
The IUPAC name of (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate (CID 88804086) is (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate.
What is the SMILES notation for (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate?
The canonical SMILES for (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate is CN1/C(=C/C#Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate?
The InChIKey is CKOQXDSPIYCMHI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H19N2.ClHO4/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;2-1(3,4)5/h3-6,8-10,12-17H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate?
(2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate has a molecular weight of 422.87 g/mol, XLogP of -0.69, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate is sourced from PubChem (CID 88804086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).