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

C27H33N2+ — CID 54461057

IUPACethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
SMILESCC.CC.CN1C(=CC=Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21
InChIInChI=1S/C23H21N2.2C2H6/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*1-2/h3-17H,1-2H3;2*1-2H3/q+1;;
InChIKeyIZBKMFQTYKELCX-UHFFFAOYSA-N
MW385.58 g/mol
LogP6.78
Rot. Bonds2

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

ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline (PubChem CID 54461057) has the molecular formula C27H33N2+ and a molecular weight of 385.58 g/mol. Its IUPAC name is ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline.

Molecular Properties

Compound Nameethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
PubChem CID54461057
Molecular FormulaC27H33N2+
Molecular Weight385.58 g/mol
Exact Mass385.26
IUPAC Nameethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
SMILESCC.CC.CN1C(=CC=Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21
InChIInChI=1S/C23H21N2.2C2H6/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*1-2/h3-17H,1-2H3;2*1-2H3/q+1;;
InChIKeyIZBKMFQTYKELCX-UHFFFAOYSA-N
XLogP6.78
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.58
LogP ≤ 56.78
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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Related Compounds

(2E)-1-methyl-2-[(E)-3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6509016
1-ethyl-2-[(E)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline
CID 6994242
(2E)-1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-ynylidene]quinoline perchlorate
CID 88804086
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
1-methyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]quinolin-1-ium
CID 54607794
2-(1-methylquinolin-2-ylidene)acetaldehyde
CID 4702150
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 iodide
CID 54607793
1-methylquinolin-1-ium-2-carbaldehyde
CID 14454052
(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 54603538
1-methyl-2-[(E)-2-(2,3,4,5,6-pentafluorophenyl)ethenyl]quinolin-1-ium
CID 89289948
2-[2-(1-methylquinolin-1-ium-2-yl)ethenyl]phenol
CID 91055292

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline?
The IUPAC name of ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline (CID 54461057) is ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline.
What is the SMILES notation for ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline?
The canonical SMILES for ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline is CC.CC.CN1C(=CC=Cc2ccc3ccccc3[n+]2C)C=Cc2ccccc21.
What is the InChIKey of ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline?
The InChIKey is IZBKMFQTYKELCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2.2C2H6/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*1-2/h3-17H,1-2H3;2*1-2H3/q+1;;.
What are the key properties of ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline?
ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline has a molecular weight of 385.58 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-[3-(1-methylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline is sourced from PubChem (CID 54461057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).