1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride

C21H21ClN2 — CID 71299279

IUPAC1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride
SMILESCN1/C(=C\c2ccc3ccccc3[n+]2C)C=CC2C=CC=CC21.[Cl-]
InChIInChI=1S/C21H21N2.ClH/c1-22-18(13-11-16-7-3-5-9-20(16)22)15-19-14-12-17-8-4-6-10-21(17)23(19)2;/h3-16,20H,1-2H3;1H/q+1;/p-1
InChIKeyXWDSBNNIKMEQHA-UHFFFAOYSA-M
MW336.87 g/mol
LogP0.62
Rot. Bonds1

About 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride

1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride (PubChem CID 71299279) has the molecular formula C21H21ClN2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride.

Molecular Properties

Compound Name1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride
PubChem CID71299279
Molecular FormulaC21H21ClN2
Molecular Weight336.87 g/mol
Exact Mass336.14
IUPAC Name1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride
SMILESCN1/C(=C\c2ccc3ccccc3[n+]2C)C=CC2C=CC=CC21.[Cl-]
InChIInChI=1S/C21H21N2.ClH/c1-22-18(13-11-16-7-3-5-9-20(16)22)15-19-14-12-17-8-4-6-10-21(17)23(19)2;/h3-16,20H,1-2H3;1H/q+1;/p-1
InChIKeyXWDSBNNIKMEQHA-UHFFFAOYSA-M
XLogP0.62
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-6-methyl-2-[(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium
CID 4069411
1-methyl-2-[2-[1-methyl-5-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]pyrrol-2-yl]ethenyl]quinolin-1-ium
CID 72508261
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium iodide
CID 54607793
(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6509016
ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 54461057
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(1-ethyl-4a,8a-dihydroquinolin-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylquinolin-1-ium iodide
CID 44669270
2-[(E)-2-(1,3-dimethylpyrazol-4-yl)ethenyl]-1-methylquinolin-1-ium
CID 87742498
2-[(E)-2-(5-chlorothiophen-2-yl)ethenyl]-1-methylquinolin-1-ium
CID 56969497

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride?
The IUPAC name of 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride (CID 71299279) is 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride.
What is the SMILES notation for 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride?
The canonical SMILES for 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride is CN1/C(=C\c2ccc3ccccc3[n+]2C)C=CC2C=CC=CC21.[Cl-].
What is the InChIKey of 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride?
The InChIKey is XWDSBNNIKMEQHA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N2.ClH/c1-22-18(13-11-16-7-3-5-9-20(16)22)15-19-14-12-17-8-4-6-10-21(17)23(19)2;/h3-16,20H,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride?
1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride has a molecular weight of 336.87 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(Z)-(1-methyl-4a,8a-dihydroquinolin-2-ylidene)methyl]quinolin-1-ium chloride is sourced from PubChem (CID 71299279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).