(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride

C23H21ClN2 — CID 54603222

IUPAC(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
SMILESCN1C=C/C(=C/C=C/c2cc[n+](C)c3ccccc23)c2ccccc21.[Cl-]
InChIInChI=1S/C23H21N2.ClH/c1-24-16-14-18(20-10-3-5-12-22(20)24)8-7-9-19-15-17-25(2)23-13-6-4-11-21(19)23;/h3-17H,1-2H3;1H/q+1;/p-1
InChIKeyXOXSWKVEXGZWOM-UHFFFAOYSA-M
MW360.89 g/mol
LogP1.73
Rot. Bonds2

About (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride

(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride (PubChem CID 54603222) has the molecular formula C23H21ClN2 and a molecular weight of 360.89 g/mol. Its IUPAC name is (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride.

Molecular Properties

Compound Name(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
PubChem CID54603222
Molecular FormulaC23H21ClN2
Molecular Weight360.89 g/mol
Exact Mass360.14
IUPAC Name(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
SMILESCN1C=C/C(=C/C=C/c2cc[n+](C)c3ccccc23)c2ccccc21.[Cl-]
InChIInChI=1S/C23H21N2.ClH/c1-24-16-14-18(20-10-3-5-12-22(20)24)8-7-9-19-15-17-25(2)23-13-6-4-11-21(19)23;/h3-17H,1-2H3;1H/q+1;/p-1
InChIKeyXOXSWKVEXGZWOM-UHFFFAOYSA-M
XLogP1.73
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride?
The IUPAC name of (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride (CID 54603222) is (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride.
What is the SMILES notation for (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride?
The canonical SMILES for (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride is CN1C=C/C(=C/C=C/c2cc[n+](C)c3ccccc23)c2ccccc21.[Cl-].
What is the InChIKey of (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride?
The InChIKey is XOXSWKVEXGZWOM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H21N2.ClH/c1-24-16-14-18(20-10-3-5-12-22(20)24)8-7-9-19-15-17-25(2)23-13-6-4-11-21(19)23;/h3-17H,1-2H3;1H/q+1;/p-1.
What are the key properties of (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride?
(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride has a molecular weight of 360.89 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride is sourced from PubChem (CID 54603222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).