(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline

C27H25N2+ — CID 20641135

IUPAC(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
SMILESCN1C=C/C(=C/C=C/C=C/C=C/c2cc[n+](C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H25N2/c1-28-20-18-22(24-14-8-10-16-26(24)28)12-6-4-3-5-7-13-23-19-21-29(2)27-17-11-9-15-25(23)27/h3-21H,1-2H3/q+1
InChIKeyTWCQNHIIYHGJRH-UHFFFAOYSA-N
MW377.51 g/mol
LogP5.84
Rot. Bonds4

About (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline

(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline (PubChem CID 20641135) has the molecular formula C27H25N2+ and a molecular weight of 377.51 g/mol. Its IUPAC name is (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline.

Molecular Properties

Compound Name(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
PubChem CID20641135
Molecular FormulaC27H25N2+
Molecular Weight377.51 g/mol
Exact Mass377.20
IUPAC Name(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline
SMILESCN1C=C/C(=C/C=C/C=C/C=C/c2cc[n+](C)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H25N2/c1-28-20-18-22(24-14-8-10-16-26(24)28)12-6-4-3-5-7-13-23-19-21-29(2)27-17-11-9-15-25(23)27/h3-21H,1-2H3/q+1
InChIKeyTWCQNHIIYHGJRH-UHFFFAOYSA-N
XLogP5.84
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.51
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-1-methyl-4-[(E)-3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline chloride
CID 54603222
(4Z)-4-[(2E)-2-[2-chloro-3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylquinoline
CID 171517560
(4E)-1-methyl-4-[(2E)-2-[3-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline iodide
CID 44669393
N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate
CID 159192362
[1-methyl-4-[3-(1-methylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium-3-yl]methanol
CID 174145762
4-[(1-methylquinolin-1-ium-4-yl)methylidene]-2-[(1-methylquinolin-4-ylidene)methyl]-3-oxocyclobuten-1-olate
CID 59171305
2-[(4Z)-4-[(2E,4E,6E)-7-[1-(2-hydroxyethyl)quinolin-1-ium-4-yl]hepta-2,4,6-trienylidene]quinolin-1-yl]ethanol;methyl hypochlorite
CID 171517562
(4Z)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline iodide
CID 6432453
1-(2-ethoxyethyl)-4-[3-(1-ethylquinolin-4-ylidene)prop-1-enyl]quinolin-1-ium
CID 174145759
(4E)-1-ethyl-4-[(E)-3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]quinoline;quinoline;iodide
CID 88748709
4-[1-[4-(dimethylamino)phenyl]-4-(1-methylquinolin-1-ium-4-yl)buta-1,3-dienyl]-N,N-dimethylaniline
CID 54441377
actinium;2-[2-[3-(1-methylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazol-3-yl]ethanol;bromide
CID 160747274

Frequently Asked Questions

What is the IUPAC name of (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline?
The IUPAC name of (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline (CID 20641135) is (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline.
What is the SMILES notation for (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline?
The canonical SMILES for (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline is CN1C=C/C(=C/C=C/C=C/C=C/c2cc[n+](C)c3ccccc23)c2ccccc21.
What is the InChIKey of (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline?
The InChIKey is TWCQNHIIYHGJRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2/c1-28-20-18-22(24-14-8-10-16-26(24)28)12-6-4-3-5-7-13-23-19-21-29(2)27-17-11-9-15-25(23)27/h3-21H,1-2H3/q+1.
What are the key properties of (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline?
(4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline has a molecular weight of 377.51 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-methyl-4-[(2E,4E,6E)-7-(1-methylquinolin-1-ium-4-yl)hepta-2,4,6-trienylidene]quinoline is sourced from PubChem (CID 20641135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).